(4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C30H27FN2O2S — CID 92848723

About (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 92848723) has the molecular formula C30H27FN2O2S and a molecular weight of 498.62 g/mol. Its IUPAC name is (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 92848723
• Molecular Formula: C30H27FN2O2S
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.18
• IUPAC Name: (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CSc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
• InChI: InChI=1S/C30H27FN2O2S/c1-18-27(30(35)33-23-12-10-22(31)11-13-23)28(20-8-14-24(36-2)15-9-20)29-25(32-18)16-21(17-26(29)34)19-6-4-3-5-7-19/h3-15,21,28,32H,16-17H2,1-2H3,(H,33,35)/t21-,28+/m0/s1
• InChIKey: GJXDKUJFKIJQNR-RBTNQOKQSA-N
• XLogP: 6.55
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 92848723) is (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CSc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1.

What is the InChIKey of (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is GJXDKUJFKIJQNR-RBTNQOKQSA-N. The full InChI is InChI=1S/C30H27FN2O2S/c1-18-27(30(35)33-23-12-10-22(31)11-13-23)28(20-8-14-24(36-2)15-9-20)29-25(32-18)16-21(17-26(29)34)19-6-4-3-5-7-19/h3-15,21,28,32H,16-17H2,1-2H3,(H,33,35)/t21-,28+/m0/s1.

What are the key properties of (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 498.62 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 92848723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).