2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C32H33NO6S — CID 4034069

About 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4034069) has the molecular formula C32H33NO6S and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 4034069
• Molecular Formula: C32H33NO6S
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.20
• IUPAC Name: 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccc(OC)c3)C2)C1c1coc2ccc(C)cc2c1=O
• InChI: InChI=1S/C32H33NO6S/c1-5-40-12-11-38-32(36)28-19(3)33-25-15-21(20-7-6-8-22(14-20)37-4)16-26(34)30(25)29(28)24-17-39-27-10-9-18(2)13-23(27)31(24)35/h6-10,13-14,17,21,29,33H,5,11-12,15-16H2,1-4H3
• InChIKey: IUPQEXNWHXYOGR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4034069) is 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccc(OC)c3)C2)C1c1coc2ccc(C)cc2c1=O.

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

The InChIKey is IUPQEXNWHXYOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO6S/c1-5-40-12-11-38-32(36)28-19(3)33-25-15-21(20-7-6-8-22(14-20)37-4)16-26(34)30(25)29(28)24-17-39-27-10-9-18(2)13-23(27)31(24)35/h6-10,13-14,17,21,29,33H,5,11-12,15-16H2,1-4H3.

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

2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 559.68 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4034069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).