(4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C20H22N2OS — CID 699885

IUPAC(4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCSC1=C(C#N)[C@@H](c2ccc(C(C)C)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H22N2OS/c1-12(2)13-7-9-14(10-8-13)18-15(11-21)20(24-3)22-16-5-4-6-17(23)19(16)18/h7-10,12,18,22H,4-6H2,1-3H3/t18-/m1/s1
InChIKeyKSULAWQEAGVPNG-GOSISDBHSA-N
MW338.48 g/mol
LogP4.60
Rot. Bonds3

About (4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 699885) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is (4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID699885
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name(4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCSC1=C(C#N)[C@@H](c2ccc(C(C)C)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C20H22N2OS/c1-12(2)13-7-9-14(10-8-13)18-15(11-21)20(24-3)22-16-5-4-6-17(23)19(16)18/h7-10,12,18,22H,4-6H2,1-3H3/t18-/m1/s1
InChIKeyKSULAWQEAGVPNG-GOSISDBHSA-N
XLogP4.60
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile with MolForge

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Related Compounds

2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 28868856
4-(4-ethoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2908528
2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 28868880
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
(4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 51520070
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3540238
2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3732750
2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2863459
(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 749192
2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518790
2-[[(4R)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518766
(4S)-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135925055

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 699885) is (4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CSC1=C(C#N)[C@@H](c2ccc(C(C)C)cc2)C2=C(CCCC2=O)N1.
What is the InChIKey of (4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is KSULAWQEAGVPNG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-12(2)13-7-9-14(10-8-13)18-15(11-21)20(24-3)22-16-5-4-6-17(23)19(16)18/h7-10,12,18,22H,4-6H2,1-3H3/t18-/m1/s1.
What are the key properties of (4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
(4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 338.48 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 699885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).