2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide

C21H14ClN3O2S — CID 7119556

IUPAC2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(N)=O)N=C2c3ccccc3C(=O)C2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN3O2S/c22-12-7-5-11(6-8-12)17-15(9-23)21(28-10-16(24)26)25-19-13-3-1-2-4-14(13)20(27)18(17)19/h1-8,17-18H,10H2,(H2,24,26)/t17-,18?/m0/s1
InChIKeyAYIYLJYYCSCKPP-ZENAZSQFSA-N
MW407.88 g/mol
LogP3.69
Rot. Bonds4

About 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide

2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide (PubChem CID 7119556) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide
PubChem CID7119556
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(N)=O)N=C2c3ccccc3C(=O)C2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClN3O2S/c22-12-7-5-11(6-8-12)17-15(9-23)21(28-10-16(24)26)25-19-13-3-1-2-4-14(13)20(27)18(17)19/h1-8,17-18H,10H2,(H2,24,26)/t17-,18?/m0/s1
InChIKeyAYIYLJYYCSCKPP-ZENAZSQFSA-N
XLogP3.69
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_B(1)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate
CID 6968958
ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6555377
ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 4305832
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714
(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
CID 6935134
(2R,3R)-2-(4-chlorophenyl)-3-hydroxy-2,3-dihydroinden-1-one
CID 155678093
ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1151217
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3682871
methyl (3R,4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1337450
(4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxamide
CID 6998231
N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 6960744
methyl (3S)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456588

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide (CID 7119556) is 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide is N#CC1=C(SCC(N)=O)N=C2c3ccccc3C(=O)C2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide?
The InChIKey is AYIYLJYYCSCKPP-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c22-12-7-5-11(6-8-12)17-15(9-23)21(28-10-16(24)26)25-19-13-3-1-2-4-14(13)20(27)18(17)19/h1-8,17-18H,10H2,(H2,24,26)/t17-,18?/m0/s1.
What are the key properties of 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide?
2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide has a molecular weight of 407.88 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,4a-dihydroindeno[1,2-b]pyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7119556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).