AG0028BC

202592-23-2 | 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-triMethyl-, (6S)-

AG0028BC

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CAS Number	202592-23-2
Catalog Number	AG0028BC(AGN-PC-0QT21W)
Chemical Name	6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-triMethyl-, (6S)-
IUPAC Name	2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
InChI	InChI=1S/C19H17ClN4O2S/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h4-7,14H,8H2,1-3H3,(H,25,26)/t14-/m0/s1
InChI Key	LJOSBOOJFIRCSO-AWEZNQCLSA-N
MDL Number	MFCD28167916
Molecular Formula	C19H17ClN4O2S
Molecular Weight	400.8819
SMILES	ClC1=CC=C(C=C1)C1=N[C@H](C=2N(C3=C1C(=C(S3)C)C)C(=NN2)C)CC(=O)O
Synonyms	JQ-1 (carboxylic acid), 202592-23-2, (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetic acid, (+)-JQ1 carboxylic acid, (+)-JQ-1 carboxylic acid, SCHEMBL881274, LJOSBOOJFIRCSO-AWEZNQCLSA-N, BCP20870, CS-M2721, EX-A1891, MFCD28167916, ZINC114744785, 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, (6S)-, HY-78695, FT-0700259, J-690259, (+)-JQ-1 carboxylic acid;6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, (6S)-, (S)-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f]-[1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, (S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f]-[1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, (S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 2-((6S,Z)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetic acid, 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid,4-(4-chlorophenyl)-2,3,9-triMethyl-,(6S)-, JQ-1 carboxylic acid, (+)-JQ-1(carboxylic acid), 4-Benzothiazol-2-yl-2-methoxy-phenol, ACN-053702,

Complexity	613
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	400.076g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	400.881g/mol
Monoisotopic Mass	400.076g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	109A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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