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

C27H23FN2O2S — CID 92848696

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

(4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 92848696) has the molecular formula C27H23FN2O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is (4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 92848696
• Molecular Formula: C27H23FN2O2S
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.15
• IUPAC Name: (4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C27H23FN2O2S/c1-16-24(27(32)30-20-11-6-5-10-19(20)28)26(23-12-7-13-33-23)25-21(29-16)14-18(15-22(25)31)17-8-3-2-4-9-17/h2-13,18,26,29H,14-15H2,1H3,(H,30,32)/t18-,26-/m1/s1
• InChIKey: HTKCPVLQDNMPKZ-WXTAPIANSA-N
• XLogP: 5.89
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 92848696) is (4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1.

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

The InChIKey is HTKCPVLQDNMPKZ-WXTAPIANSA-N. The full InChI is InChI=1S/C27H23FN2O2S/c1-16-24(27(32)30-20-11-6-5-10-19(20)28)26(23-12-7-13-33-23)25-21(29-16)14-18(15-22(25)31)17-8-3-2-4-9-17/h2-13,18,26,29H,14-15H2,1H3,(H,30,32)/t18-,26-/m1/s1.

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

(4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-N-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 92848696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).