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

C26H26FNO3S — CID 2949240

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

ethyl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2949240) has the molecular formula C26H26FNO3S and a molecular weight of 451.56 g/mol. Its IUPAC name is ethyl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2949240
• Molecular Formula: C26H26FNO3S
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.16
• IUPAC Name: ethyl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C1c1ccc(SC)cc1
• InChI: InChI=1S/C26H26FNO3S/c1-4-31-26(30)23-15(2)28-21-13-18(16-5-9-19(27)10-6-16)14-22(29)25(21)24(23)17-7-11-20(32-3)12-8-17/h5-12,18,24,28H,4,13-14H2,1-3H3
• InChIKey: BDGXLVTXIWTKTR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2949240) is ethyl 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 ethyl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for ethyl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(F)cc3)C2)C1c1ccc(SC)cc1.

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

The InChIKey is BDGXLVTXIWTKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3S/c1-4-31-26(30)23-15(2)28-21-13-18(16-5-9-19(27)10-6-16)14-22(29)25(21)24(23)17-7-11-20(32-3)12-8-17/h5-12,18,24,28H,4,13-14H2,1-3H3.

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

ethyl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2949240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).