propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H28FNO3S — CID 2949072

About propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2949072) has the molecular formula C27H28FNO3S and a molecular weight of 465.59 g/mol. Its IUPAC name is propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2949072
• Molecular Formula: C27H28FNO3S
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.18
• IUPAC Name: propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CSc1ccc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(F)cc2)C3)cc1
• InChI: InChI=1S/C27H28FNO3S/c1-15(2)32-27(31)24-16(3)29-22-13-19(17-5-9-20(28)10-6-17)14-23(30)26(22)25(24)18-7-11-21(33-4)12-8-18/h5-12,15,19,25,29H,13-14H2,1-4H3
• InChIKey: FELMNAXECXXPQZ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2949072) is propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CSc1ccc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(F)cc2)C3)cc1.

What is the InChIKey of propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is FELMNAXECXXPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3S/c1-15(2)32-27(31)24-16(3)29-22-13-19(17-5-9-20(28)10-6-17)14-23(30)26(22)25(24)18-7-11-21(33-4)12-8-18/h5-12,15,19,25,29H,13-14H2,1-4H3.

What are the key properties of propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2949072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).