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

C30H35NO4S — CID 51465944

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

2-ethylsulfanylethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51465944) has the molecular formula C30H35NO4S and a molecular weight of 505.68 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51465944
• Molecular Formula: C30H35NO4S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.23
• IUPAC Name: 2-ethylsulfanylethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2
• InChI: InChI=1S/C30H35NO4S/c1-4-15-34-26-14-10-9-13-23(26)28-27(30(33)35-16-17-36-5-2)20(3)31-24-18-22(19-25(32)29(24)28)21-11-7-6-8-12-21/h6-14,22,28,31H,4-5,15-19H2,1-3H3/t22-,28+/m0/s1
• InChIKey: DUWXINULTZKLJP-RBISFHTESA-N
• XLogP: 6.13
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	6.13
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 (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51465944) is 2-ethylsulfanylethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2.

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

The InChIKey is DUWXINULTZKLJP-RBISFHTESA-N. The full InChI is InChI=1S/C30H35NO4S/c1-4-15-34-26-14-10-9-13-23(26)28-27(30(33)35-16-17-36-5-2)20(3)31-24-18-22(19-25(32)29(24)28)21-11-7-6-8-12-21/h6-14,22,28,31H,4-5,15-19H2,1-3H3/t22-,28+/m0/s1.

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

2-ethylsulfanylethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 505.68 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51465944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).