(4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

C24H22N2O2S — CID 7368098

About (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

(4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 7368098) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• PubChem CID: 7368098
• Molecular Formula: C24H22N2O2S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.14
• IUPAC Name: (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
• SMILES: CSC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(OCc3ccccc3)cc2)C1C#N
• InChI: InChI=1S/C24H22N2O2S/c1-29-24-19(14-25)22(23-20(26-24)8-5-9-21(23)27)17-10-12-18(13-11-17)28-15-16-6-3-2-4-7-16/h2-4,6-7,10-13,19,22H,5,8-9,15H2,1H3/t19?,22-/m0/s1
• InChIKey: UJUHGKRJNKJIAN-BPARTEKVSA-N
• XLogP: 5.27
• TPSA: 62.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The IUPAC name of (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 7368098) is (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

What is the SMILES notation for (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The canonical SMILES for (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is CSC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(OCc3ccccc3)cc2)C1C#N.

What is the InChIKey of (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The InChIKey is UJUHGKRJNKJIAN-BPARTEKVSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-29-24-19(14-25)22(23-20(26-24)8-5-9-21(23)27)17-10-12-18(13-11-17)28-15-16-6-3-2-4-7-16/h2-4,6-7,10-13,19,22H,5,8-9,15H2,1H3/t19?,22-/m0/s1.

What are the key properties of (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

(4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 402.52 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-methylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 7368098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).