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

C31H37NO7S — CID 7909996

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

2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7909996) has the molecular formula C31H37NO7S and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• PubChem CID: 7909996
• Molecular Formula: C31H37NO7S
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.23
• IUPAC Name: 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• SMILES: CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)N=C3C[C@H](c4ccc(OC)c(OC)c4)CC(=O)C32)ccc1O
• InChI: InChI=1S/C31H37NO7S/c1-6-38-26-17-20(8-10-23(26)33)29-28(31(35)39-12-13-40-7-2)18(3)32-22-14-21(15-24(34)30(22)29)19-9-11-25(36-4)27(16-19)37-5/h8-11,16-17,21,29-30,33H,6-7,12-15H2,1-5H3/t21-,29-,30?/m0/s1
• InChIKey: GSGQVXIBEALATP-KNMHYRPKSA-N
• XLogP: 5.68
• TPSA: 103.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
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'}

Frequently Asked Questions

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

The IUPAC name of 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7909996) is 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)N=C3C[C@H](c4ccc(OC)c(OC)c4)CC(=O)C32)ccc1O.

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

The InChIKey is GSGQVXIBEALATP-KNMHYRPKSA-N. The full InChI is InChI=1S/C31H37NO7S/c1-6-38-26-17-20(8-10-23(26)33)29-28(31(35)39-12-13-40-7-2)18(3)32-22-14-21(15-24(34)30(22)29)19-9-11-25(36-4)27(16-19)37-5/h8-11,16-17,21,29-30,33H,6-7,12-15H2,1-5H3/t21-,29-,30?/m0/s1.

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

2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 567.70 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)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7909996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).