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

C28H31NO4S — CID 7090338

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

2-ethylsulfanylethyl (4S,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7090338) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4S,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7090338
• Molecular Formula: C28H31NO4S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.20
• IUPAC Name: 2-ethylsulfanylethyl (4S,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCSCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C28H31NO4S/c1-4-34-15-14-33-28(31)25-18(2)29-22-16-20(19-10-6-5-7-11-19)17-23(30)27(22)26(25)21-12-8-9-13-24(21)32-3/h5-13,20,25-26H,4,14-17H2,1-3H3/t20-,25?,26-/m1/s1
• InChIKey: QKFBIUNRNNBUHG-KQRKPQIOSA-N
• XLogP: 5.57
• TPSA: 64.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
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,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4S,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7090338) is 2-ethylsulfanylethyl (4S,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4S,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCSCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC.

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

The InChIKey is QKFBIUNRNNBUHG-KQRKPQIOSA-N. The full InChI is InChI=1S/C28H31NO4S/c1-4-34-15-14-33-28(31)25-18(2)29-22-16-20(19-10-6-5-7-11-19)17-23(30)27(22)26(25)21-12-8-9-13-24(21)32-3/h5-13,20,25-26H,4,14-17H2,1-3H3/t20-,25?,26-/m1/s1.

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

2-ethylsulfanylethyl (4S,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 477.63 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4S,7R)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7090338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).