2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C30H35NO5S — CID 7910191

About 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7910191) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7910191
• Molecular Formula: C30H35NO5S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCSCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C30H35NO5S/c1-6-37-14-13-36-30(33)27-19(3)31-23-15-22(21-11-12-25(34-4)26(17-21)35-5)16-24(32)29(23)28(27)20-9-7-18(2)8-10-20/h7-12,17,22,27-28H,6,13-16H2,1-5H3/t22-,27?,28-/m0/s1
• InChIKey: IVSLPJFWFPVNOG-XFFXTOGMSA-N
• XLogP: 5.88
• TPSA: 74.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7910191) is 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCSCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1.

What is the InChIKey of 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is IVSLPJFWFPVNOG-XFFXTOGMSA-N. The full InChI is InChI=1S/C30H35NO5S/c1-6-37-14-13-36-30(33)27-19(3)31-23-15-22(21-11-12-25(34-4)26(17-21)35-5)16-24(32)29(23)28(27)20-9-7-18(2)8-10-20/h7-12,17,22,27-28H,6,13-16H2,1-5H3/t22-,27?,28-/m0/s1.

What are the key properties of 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 521.68 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7910191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).