(4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile

C17H15ClN2OS — CID 7986535

IUPAC(4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
SMILESCSC1=C(C#N)[C@@H](c2ccccc2Cl)[C@H]2C(=O)CCCC2=N1
InChIInChI=1S/C17H15ClN2OS/c1-22-17-11(9-19)15(10-5-2-3-6-12(10)18)16-13(20-17)7-4-8-14(16)21/h2-3,5-6,15-16H,4,7-8H2,1H3/t15-,16-/m1/s1
InChIKeyUCSFZHMCBYYYFZ-HZPDHXFCSA-N
MW330.84 g/mol
LogP4.35
Rot. Bonds2

About (4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile

(4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile (PubChem CID 7986535) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is (4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
PubChem CID7986535
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name(4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
SMILESCSC1=C(C#N)[C@@H](c2ccccc2Cl)[C@H]2C(=O)CCCC2=N1
InChIInChI=1S/C17H15ClN2OS/c1-22-17-11(9-19)15(10-5-2-3-6-12(10)18)16-13(20-17)7-4-8-14(16)21/h2-3,5-6,15-16H,4,7-8H2,1H3/t15-,16-/m1/s1
InChIKeyUCSFZHMCBYYYFZ-HZPDHXFCSA-N
XLogP4.35
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(4S,4aR)-2-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
CID 6984424
(4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
CID 6962145
(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7272175
2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4073744
(9S)-9-(2,4-dichlorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6965173
(4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide
CID 7154893
2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
CID 7080020
(4S)-4-(2-methoxyphenyl)-3,4,4a,6,7,8-hexahydroquinoline-2,5-dione
CID 154815492
(4R)-2-amino-4-(2-chlorophenyl)-6-(1-cyano-2-iminoethenyl)-3,4-dihydropyridine-3,5-dicarbonitrile
CID 7336478
(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
CID 6935134
(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile
CID 6956939
(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6933118

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile (CID 7986535) is (4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile is CSC1=C(C#N)[C@@H](c2ccccc2Cl)[C@H]2C(=O)CCCC2=N1.
What is the InChIKey of (4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The InChIKey is UCSFZHMCBYYYFZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-22-17-11(9-19)15(10-5-2-3-6-12(10)18)16-13(20-17)7-4-8-14(16)21/h2-3,5-6,15-16H,4,7-8H2,1H3/t15-,16-/m1/s1.
What are the key properties of (4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
(4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile has a molecular weight of 330.84 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 7986535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).