(4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C23H28N2OS — CID 51520070

IUPAC(4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCCCCCSC1=C(C#N)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H28N2OS/c1-3-4-5-6-14-27-23-18(15-24)21(17-12-10-16(2)11-13-17)22-19(25-23)8-7-9-20(22)26/h10-13,21,25H,3-9,14H2,1-2H3/t21-/m0/s1
InChIKeyHMFCWRBZGPZMBQ-NRFANRHFSA-N
MW380.56 g/mol
LogP5.74
Rot. Bonds7

About (4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 51520070) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is (4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID51520070
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name(4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCCCCCSC1=C(C#N)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H28N2OS/c1-3-4-5-6-14-27-23-18(15-24)21(17-12-10-16(2)11-13-17)22-19(25-23)8-7-9-20(22)26/h10-13,21,25H,3-9,14H2,1-2H3/t21-/m0/s1
InChIKeyHMFCWRBZGPZMBQ-NRFANRHFSA-N
XLogP5.74
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 3840476
(4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 699885
4-(4-ethoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2908528
2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3732750
(4S)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 28699207
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
ethyl 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
CID 2908526
(9S)-9-(4-methylphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136833738
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-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1385067
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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 51520070) is (4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CCCCCCSC1=C(C#N)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1.
What is the InChIKey of (4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is HMFCWRBZGPZMBQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-3-4-5-6-14-27-23-18(15-24)21(17-12-10-16(2)11-13-17)22-19(25-23)8-7-9-20(22)26/h10-13,21,25H,3-9,14H2,1-2H3/t21-/m0/s1.
What are the key properties of (4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
(4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 380.56 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 51520070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).