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

C27H28ClNO4S — CID 98061364

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

2-ethylsulfanylethyl (4S,7S)-7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98061364) has the molecular formula C27H28ClNO4S and a molecular weight of 498.04 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S,7S)-7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4S,7S)-7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98061364
• Molecular Formula: C27H28ClNO4S
• Molecular Weight: 498.04 g/mol
• Exact Mass: 497.14
• IUPAC Name: 2-ethylsulfanylethyl (4S,7S)-7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-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](c3ccccc3Cl)C2)[C@@H]1c1cccc(O)c1
• InChI: InChI=1S/C27H28ClNO4S/c1-3-34-12-11-33-27(32)24-16(2)29-22-14-18(20-9-4-5-10-21(20)28)15-23(31)26(22)25(24)17-7-6-8-19(30)13-17/h4-10,13,18,25,29-30H,3,11-12,14-15H2,1-2H3/t18-,25+/m0/s1
• InChIKey: KPRLEQTWOIFKTE-AVRWGWEMSA-N
• XLogP: 5.70
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.04
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4S,7S)-7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98061364) is 2-ethylsulfanylethyl (4S,7S)-7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4S,7S)-7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-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](c3ccccc3Cl)C2)[C@@H]1c1cccc(O)c1.

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

The InChIKey is KPRLEQTWOIFKTE-AVRWGWEMSA-N. The full InChI is InChI=1S/C27H28ClNO4S/c1-3-34-12-11-33-27(32)24-16(2)29-22-14-18(20-9-4-5-10-21(20)28)15-23(31)26(22)25(24)17-7-6-8-19(30)13-17/h4-10,13,18,25,29-30H,3,11-12,14-15H2,1-2H3/t18-,25+/m0/s1.

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

2-ethylsulfanylethyl (4S,7S)-7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 498.04 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4S,7S)-7-(2-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98061364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).