AG00352M

940943-37-3 | Ethanethioic acid, S-[2-[6-[[[4-[3-(dimethylamino)propoxy]phenyl]sulfonyl]amino]-3-pyridinyl]-2-oxoethyl] ester

AG00352M

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CAS Number	940943-37-3
Catalog Number	AG00352M(AGN-PC-01LTZJ)
Chemical Name	Ethanethioic acid, S-[2-[6-[[[4-[3-(dimethylamino)propoxy]phenyl]sulfonyl]amino]-3-pyridinyl]-2-oxoethyl] ester
IUPAC Name	S-[2-[6-[[4-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]pyridin-3-yl]-2-oxoethyl] ethanethioate
InChI	InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22)
InChI Key	KXWBUKMWZKTHCV-UHFFFAOYSA-N
MDL Number	MFCD19690928
Molecular Formula	C20H25N3O5S2
Molecular Weight	451.5596
SMILES	CN(C)CCCOC1=CC=C(S(NC2=NC=C(C(CSC(C)=O)=O)C=C2)(=O)=O)C=C1
UNII	26UQK478QL
Synonyms	KD 5170, KD-5170, KD5170, 940943-37-3, KD 5170, S-(2-(6-(4-(3-(Dimethylamino)propoxy)phenylsulfonamido)pyridin-3-yl)-2-oxoethyl) ethanethioate, UNII-26UQK478QL, KD5170, 26UQK478QL, AK160923, CHEMBL520237, Ethanethioic acid, S-(2-(6-(((4-(3-(dimethylamino)propoxy)phenyl)sulfonyl)amino)-3-pyridinyl)-2-oxoethyl) ester, KXWBUKMWZKTHCV-UHFFFAOYSA-N, Ethanethioic acid, S-[2-[6-[[[4-[3-(dimethylamino)propoxy]phenyl]sulfonyl]amino]-3-pyridinyl]-2-oxoethyl] ester, KD-5170, CHEMBL488583, SCHEMBL4777866, BDBM50275377, MFCD19690928, ZINC40423504, AKOS024457923, API0010340, KS-0000001D, NCGC00387131-01, ST24049138, S-(2-{6-[({4-[3-(Dimethylamino)propoxy]phenyl}sulfonyl)amino]-3-pyridinyl}-2-oxoethyl) ethanethioate, S-[2-[6-[[[4-[3-(Dimethylamino)propoxy]phenyl]sulfonyl]amino]-3-pyridinyl]-2-oxoethyl]ethanethioc acid ester, S-[2-[6-[[4-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]pyridin-3-yl]-2-oxoethyl] ethanethioate, S-2-(6-(4-(3-(dimethylamino)propoxy)phenylsulfonamido)pyridin-3-yl)-2-oxoethyl ethanethioate hydrobromide, thioacetic acid S-(2-{6-[4-(3-dimethylamino-propoxy)-benzenesulfonylamino]-pyridin-3-yl}-2-oxo-ethyl) ester, A4493, A15354,

Complexity	658
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	451.124g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	451.556g/mol
Monoisotopic Mass	451.124g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	139A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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