3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C24H27Cl2NO5S — CID 28718843

About 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 28718843) has the molecular formula C24H27Cl2NO5S and a molecular weight of 512.46 g/mol. Its IUPAC name is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 28718843
• Molecular Formula: C24H27Cl2NO5S
• Molecular Weight: 512.46 g/mol
• Exact Mass: 511.10
• IUPAC Name: 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• SMILES: CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H27Cl2NO5S/c1-5-33-9-8-32-24(30)19-13(3)27-17-10-12(2)18(23(29)31-4)22(28)21(17)20(19)14-6-7-15(25)16(26)11-14/h6-7,11-12,18,20,27H,5,8-10H2,1-4H3/t12-,18+,20-/m0/s1
• InChIKey: YVYMWGVFJNMZPZ-UOXRKKOCSA-N
• XLogP: 4.90
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 28718843) is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The canonical SMILES for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The InChIKey is YVYMWGVFJNMZPZ-UOXRKKOCSA-N. The full InChI is InChI=1S/C24H27Cl2NO5S/c1-5-33-9-8-32-24(30)19-13(3)27-17-10-12(2)18(23(29)31-4)22(28)21(17)20(19)14-6-7-15(25)16(26)11-14/h6-7,11-12,18,20,27H,5,8-10H2,1-4H3/t12-,18+,20-/m0/s1.

What are the key properties of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 512.46 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 28718843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).