| CAS Number | 571153-17-8 |
| Catalog Number | AG00IA6U |
| Chemical Name | 2-amino-7,7-dimethyl-5-[2-(pyridin-2-yl)ethenyl]-6,7-dihydro-1-benzothiophene-3-carbonitrile |
| IUPAC Name | 2-amino-7,7-dimethyl-5-(2-pyridin-2-ylethenyl)-6H-1-benzothiophene-3-carbonitrile |
| InChI | InChI=1S/C18H17N3S/c1-18(2)10-12(6-7-13-5-3-4-8-21-13)9-14-15(11-19)17(20)22-16(14)18/h3-9H,10,20H2,1-2H3 |
| InChI Key | INXFLWRKBBYRGX-UHFFFAOYSA-N |
| MDL Number | MFCD03984480 |
| Molecular Formula | C18H17N3S |
| Molecular Weight | 307.4127 |
| SMILES | N#Cc1c(N)sc2c1C=C(C=Cc1ccccn1)CC2(C)C |
| Synonyms | 2-amino-7,7-dimethyl-5-[2-(pyridin-2-yl)ethenyl]-6,7-dihydro-1-benzothiophene-3-carbonitrile,
571153-17-8,
Enamine_005311,
AC1MX97V,
CTK7C6662,
CTK8F4088,
AKOS034465454,
MCULE-7005412342,
Z56914840,
2-amino-7,7-dimethyl-5-(2-pyridin-2-ylethenyl)-6H-1-benzothiophene-3-carbonitrile,
ZINC03886370,
CID3811963,
2-Amino-7,7-dimethyl-5-(2-pyridin-2-yl-vinyl)-6,7-dihydro-benzo[b]thiophene-3-carbonitrile,
|
| Complexity | 528 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 307.114g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 307.415g/mol |
| Monoisotopic Mass | 307.114g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 90.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 4.3 |
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Certificate of Analysis
Lot Number