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

C30H34ClNO4S — CID 98120450

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

2-ethylsulfanylethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98120450) has the molecular formula C30H34ClNO4S and a molecular weight of 540.13 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98120450
• Molecular Formula: C30H34ClNO4S
• Molecular Weight: 540.13 g/mol
• Exact Mass: 539.19
• IUPAC Name: 2-ethylsulfanylethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-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]1c1ccccc1OC(C)C
• InChI: InChI=1S/C30H34ClNO4S/c1-5-37-15-14-35-30(34)27-19(4)32-24-16-21(20-10-12-22(31)13-11-20)17-25(33)29(24)28(27)23-8-6-7-9-26(23)36-18(2)3/h6-13,18,21,28,32H,5,14-17H2,1-4H3/t21-,28-/m1/s1
• InChIKey: KOOMBKMFZBOPKG-LYZGTLIUSA-N
• XLogP: 6.79
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.13
LogP ≤ 5	6.79
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,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98120450) is 2-ethylsulfanylethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-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]1c1ccccc1OC(C)C.

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

The InChIKey is KOOMBKMFZBOPKG-LYZGTLIUSA-N. The full InChI is InChI=1S/C30H34ClNO4S/c1-5-37-15-14-35-30(34)27-19(4)32-24-16-21(20-10-12-22(31)13-11-20)17-25(33)29(24)28(27)23-8-6-7-9-26(23)36-18(2)3/h6-13,18,21,28,32H,5,14-17H2,1-4H3/t21-,28-/m1/s1.

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

2-ethylsulfanylethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 540.13 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98120450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).