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

C32H37NO7S — CID 98129697

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

2-ethylsulfanylethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98129697) has the molecular formula C32H37NO7S and a molecular weight of 579.72 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98129697
• Molecular Formula: C32H37NO7S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.23
• IUPAC Name: 2-ethylsulfanylethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O
• InChI: InChI=1S/C32H37NO7S/c1-6-38-28-18-22(10-13-27(28)40-20(4)34)30-29(32(36)39-14-15-41-7-2)19(3)33-25-16-23(17-26(35)31(25)30)21-8-11-24(37-5)12-9-21/h8-13,18,23,30,33H,6-7,14-17H2,1-5H3/t23-,30+/m0/s1
• InChIKey: VONVIVQCDRGQAX-YUDQIZAISA-N
• XLogP: 5.68
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-ethylsulfanylethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98129697) is 2-ethylsulfanylethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O.

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

The InChIKey is VONVIVQCDRGQAX-YUDQIZAISA-N. The full InChI is InChI=1S/C32H37NO7S/c1-6-38-28-18-22(10-13-27(28)40-20(4)34)30-29(32(36)39-14-15-41-7-2)19(3)33-25-16-23(17-26(35)31(25)30)21-8-11-24(37-5)12-9-21/h8-13,18,23,30,33H,6-7,14-17H2,1-5H3/t23-,30+/m0/s1.

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

2-ethylsulfanylethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 579.72 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98129697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).