ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C32H34N2O7S — CID 4708132

About ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708132) has the molecular formula C32H34N2O7S and a molecular weight of 590.70 g/mol. Its IUPAC name is ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708132
• Molecular Formula: C32H34N2O7S
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.21
• IUPAC Name: ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC
• InChI: InChI=1S/C32H34N2O7S/c1-7-10-13-40-22-12-11-20(16-24(22)38-8-2)26-25-27(35)21-14-17(4)18(5)15-23(21)41-28(25)30(36)34(26)32-33-19(6)29(42-32)31(37)39-9-3/h11-12,14-16,26H,7-10,13H2,1-6H3
• InChIKey: UXGNGSYGMYAYHA-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708132) is ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC.

What is the InChIKey of ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is UXGNGSYGMYAYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7S/c1-7-10-13-40-22-12-11-20(16-24(22)38-8-2)26-25-27(35)21-14-17(4)18(5)15-23(21)41-28(25)30(36)34(26)32-33-19(6)29(42-32)31(37)39-9-3/h11-12,14-16,26H,7-10,13H2,1-6H3.

What are the key properties of ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 590.70 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-(4-butoxy-3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).