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

C27H27BrClNO3S — CID 98121168

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

2-ethylsulfanylethyl (4R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98121168) has the molecular formula C27H27BrClNO3S and a molecular weight of 560.94 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98121168
• Molecular Formula: C27H27BrClNO3S
• Molecular Weight: 560.94 g/mol
• Exact Mass: 559.06
• IUPAC Name: 2-ethylsulfanylethyl (4R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-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(Cl)cc3)C2)[C@H]1c1ccccc1Br
• InChI: InChI=1S/C27H27BrClNO3S/c1-3-34-13-12-33-27(32)24-16(2)30-22-14-18(17-8-10-19(29)11-9-17)15-23(31)26(22)25(24)20-6-4-5-7-21(20)28/h4-11,18,25,30H,3,12-15H2,1-2H3/t18-,25+/m1/s1
• InChIKey: FNBWEXNJYGFLEB-CJAUYULYSA-N
• XLogP: 6.76
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.94
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-ethylsulfanylethyl (4R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98121168) is 2-ethylsulfanylethyl (4R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-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(Cl)cc3)C2)[C@H]1c1ccccc1Br.

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

The InChIKey is FNBWEXNJYGFLEB-CJAUYULYSA-N. The full InChI is InChI=1S/C27H27BrClNO3S/c1-3-34-13-12-33-27(32)24-16(2)30-22-14-18(17-8-10-19(29)11-9-17)15-23(31)26(22)25(24)20-6-4-5-7-21(20)28/h4-11,18,25,30H,3,12-15H2,1-2H3/t18-,25+/m1/s1.

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

2-ethylsulfanylethyl (4R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 560.94 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98121168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).