diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C30H33NO6S — CID 98132899

About diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 98132899) has the molecular formula C30H33NO6S and a molecular weight of 535.66 g/mol. Its IUPAC name is diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 98132899
• Molecular Formula: C30H33NO6S
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.20
• IUPAC Name: diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C30H33NO6S/c1-6-36-29(33)24-17(3)31-22-16-21(20-10-8-9-11-23(20)35-4)26(30(34)37-7-2)28(32)27(22)25(24)18-12-14-19(38-5)15-13-18/h8-15,21,25-26,31H,6-7,16H2,1-5H3/t21-,25+,26-/m0/s1
• InChIKey: VVHFZLSNRTVJLO-BYXVTNLJSA-N
• XLogP: 5.13
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 98132899) is diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The canonical SMILES for diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(SC)cc1.

What is the InChIKey of diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The InChIKey is VVHFZLSNRTVJLO-BYXVTNLJSA-N. The full InChI is InChI=1S/C30H33NO6S/c1-6-36-29(33)24-17(3)31-22-16-21(20-10-8-9-11-23(20)35-4)26(30(34)37-7-2)28(32)27(22)25(24)18-12-14-19(38-5)15-13-18/h8-15,21,25-26,31H,6-7,16H2,1-5H3/t21-,25+,26-/m0/s1.

What are the key properties of diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 535.66 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 98132899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).