2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H35NO5S — CID 143690275

About 2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 143690275) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 143690275
• Molecular Formula: C30H35NO5S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(c2ccc(C)cc2)C3)ccc1O
• InChI: InChI=1S/C30H35NO5S/c1-5-35-26-17-21(11-12-24(26)32)28-27(30(34)36-13-14-37-6-2)19(4)31-23-15-22(16-25(33)29(23)28)20-9-7-18(3)8-10-20/h7-12,17,22,28,31-32H,5-6,13-16H2,1-4H3
• InChIKey: GHBYYHVCSRSLLW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 143690275) is 2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(c2ccc(C)cc2)C3)ccc1O.

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

The InChIKey is GHBYYHVCSRSLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5S/c1-5-35-26-17-21(11-12-24(26)32)28-27(30(34)36-13-14-37-6-2)19(4)31-23-15-22(16-25(33)29(23)28)20-9-7-18(3)8-10-20/h7-12,17,22,28,31-32H,5-6,13-16H2,1-4H3.

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

2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 521.68 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 143690275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).