2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C34H37NO7S — CID 92853689

About 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 92853689) has the molecular formula C34H37NO7S and a molecular weight of 603.74 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 92853689
• Molecular Formula: C34H37NO7S
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.23
• IUPAC Name: 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCSCC)[C@@H]3c2coc3ccc(C)cc3c2=O)cc1OC
• InChI: InChI=1S/C34H37NO7S/c1-6-40-28-11-9-21(17-29(28)39-5)22-15-25-32(26(36)16-22)31(30(20(4)35-25)34(38)41-12-13-43-7-2)24-18-42-27-10-8-19(3)14-23(27)33(24)37/h8-11,14,17-18,22,31,35H,6-7,12-13,15-16H2,1-5H3/t22-,31-/m0/s1
• InChIKey: LBNSWCUCWBAHCQ-UGDMGKLASA-N
• XLogP: 6.17
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 92853689) is 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCSCC)[C@@H]3c2coc3ccc(C)cc3c2=O)cc1OC.

What is the InChIKey of 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is LBNSWCUCWBAHCQ-UGDMGKLASA-N. The full InChI is InChI=1S/C34H37NO7S/c1-6-40-28-11-9-21(17-29(28)39-5)22-15-25-32(26(36)16-22)31(30(20(4)35-25)34(38)41-12-13-43-7-2)24-18-42-27-10-8-19(3)14-23(27)33(24)37/h8-11,14,17-18,22,31,35H,6-7,12-13,15-16H2,1-5H3/t22-,31-/m0/s1.

What are the key properties of 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 603.74 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4S,7S)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 92853689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).