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

C29H31BrClNO5S — CID 7090401

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

2-ethylsulfanylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7090401) has the molecular formula C29H31BrClNO5S and a molecular weight of 620.99 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7090401
• Molecular Formula: C29H31BrClNO5S
• Molecular Weight: 620.99 g/mol
• Exact Mass: 619.08
• IUPAC Name: 2-ethylsulfanylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCSCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C29H31BrClNO5S/c1-5-38-11-10-37-29(34)26-16(2)32-22-12-18(17-6-8-19(31)9-7-17)13-23(33)28(22)27(26)20-14-24(35-3)25(36-4)15-21(20)30/h6-9,14-15,18,26-27H,5,10-13H2,1-4H3/t18-,26?,27+/m1/s1
• InChIKey: YQYLMAAIACSEFK-IGGLETQBSA-N
• XLogP: 6.99
• TPSA: 74.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.99
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7090401) is 2-ethylsulfanylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCSCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)c(OC)cc1Br.

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

The InChIKey is YQYLMAAIACSEFK-IGGLETQBSA-N. The full InChI is InChI=1S/C29H31BrClNO5S/c1-5-38-11-10-37-29(34)26-16(2)32-22-12-18(17-6-8-19(31)9-7-17)13-23(33)28(22)27(26)20-14-24(35-3)25(36-4)15-21(20)30/h6-9,14-15,18,26-27H,5,10-13H2,1-4H3/t18-,26?,27+/m1/s1.

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

2-ethylsulfanylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 620.99 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7090401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).