2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H35NO7S — CID 98122960

About 2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98122960) has the molecular formula C30H35NO7S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98122960
• Molecular Formula: C30H35NO7S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.21
• IUPAC Name: 2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C30H35NO7S/c1-6-39-12-11-38-30(34)27-17(2)31-21-13-20(18-8-10-24(35-3)26(15-18)37-5)14-23(33)29(21)28(27)19-7-9-22(32)25(16-19)36-4/h7-10,15-16,20,28,31-32H,6,11-14H2,1-5H3/t20-,28+/m1/s1
• InChIKey: VHEULTCPYCCRIY-NGOKVRLYSA-N
• XLogP: 5.08
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
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 (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98122960) is 2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1.

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

The InChIKey is VHEULTCPYCCRIY-NGOKVRLYSA-N. The full InChI is InChI=1S/C30H35NO7S/c1-6-39-12-11-38-30(34)27-17(2)31-21-13-20(18-8-10-24(35-3)26(15-18)37-5)14-23(33)29(21)28(27)19-7-9-22(32)25(16-19)36-4/h7-10,15-16,20,28,31-32H,6,11-14H2,1-5H3/t20-,28+/m1/s1.

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

2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 553.68 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98122960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).