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

C28H30BrNO4S — CID 98129734

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

2-ethylsulfanylethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98129734) has the molecular formula C28H30BrNO4S and a molecular weight of 556.52 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98129734
• Molecular Formula: C28H30BrNO4S
• Molecular Weight: 556.52 g/mol
• Exact Mass: 555.11
• IUPAC Name: 2-ethylsulfanylethyl (4R,7S)-4-(4-bromophenyl)-7-(4-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)cc3)C2)[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C28H30BrNO4S/c1-4-35-14-13-34-28(32)25-17(2)30-23-15-20(18-7-11-22(33-3)12-8-18)16-24(31)27(23)26(25)19-5-9-21(29)10-6-19/h5-12,20,26,30H,4,13-16H2,1-3H3/t20-,26-/m0/s1
• InChIKey: MJSZSJQPURWNNM-FNZWTVRRSA-N
• XLogP: 6.12
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
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 (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98129734) is 2-ethylsulfanylethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4R,7S)-4-(4-bromophenyl)-7-(4-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)cc3)C2)[C@H]1c1ccc(Br)cc1.

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

The InChIKey is MJSZSJQPURWNNM-FNZWTVRRSA-N. The full InChI is InChI=1S/C28H30BrNO4S/c1-4-35-14-13-34-28(32)25-17(2)30-23-15-20(18-7-11-22(33-3)12-8-18)16-24(31)27(23)26(25)19-5-9-21(29)10-6-19/h5-12,20,26,30H,4,13-16H2,1-3H3/t20-,26-/m0/s1.

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

2-ethylsulfanylethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 556.52 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98129734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).