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

C30H35NO6S — CID 7910181

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

2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7910181) has the molecular formula C30H35NO6S and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7910181
• Molecular Formula: C30H35NO6S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.22
• IUPAC Name: 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-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]1c1ccccc1OC
• InChI: InChI=1S/C30H35NO6S/c1-6-38-14-13-37-30(33)27-18(2)31-22-15-20(19-11-12-25(35-4)26(17-19)36-5)16-23(32)29(22)28(27)21-9-7-8-10-24(21)34-3/h7-12,17,20,27-28H,6,13-16H2,1-5H3/t20-,27?,28+/m0/s1
• InChIKey: YYNKQQJNIRJKES-KGPOJSBJSA-N
• XLogP: 5.58
• TPSA: 83.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7910181) is 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-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]1c1ccccc1OC.

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

The InChIKey is YYNKQQJNIRJKES-KGPOJSBJSA-N. The full InChI is InChI=1S/C30H35NO6S/c1-6-38-14-13-37-30(33)27-18(2)31-22-15-20(19-11-12-25(35-4)26(17-19)36-5)16-23(32)29(22)28(27)21-9-7-8-10-24(21)34-3/h7-12,17,20,27-28H,6,13-16H2,1-5H3/t20-,27?,28+/m0/s1.

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

2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 537.68 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7910181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).