prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C31H28N2O7S — CID 4708166

About prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708166) has the molecular formula C31H28N2O7S and a molecular weight of 572.64 g/mol. Its IUPAC name is prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-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: prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708166
• Molecular Formula: C31H28N2O7S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.16
• IUPAC Name: prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(OCC=C)c(OC)c2)nc1C
• InChI: InChI=1S/C31H28N2O7S/c1-7-11-38-21-10-9-19(15-23(21)37-6)25-24-26(34)20-13-16(3)17(4)14-22(20)40-27(24)29(35)33(25)31-32-18(5)28(41-31)30(36)39-12-8-2/h7-10,13-15,25H,1-2,11-12H2,3-6H3
• InChIKey: PESHZQCQCSKRAC-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-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 prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708166) is prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-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 prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-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 prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(OCC=C)c(OC)c2)nc1C.

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

The InChIKey is PESHZQCQCSKRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O7S/c1-7-11-38-21-10-9-19(15-23(21)37-6)25-24-26(34)20-13-16(3)17(4)14-22(20)40-27(24)29(35)33(25)31-32-18(5)28(41-31)30(36)39-12-8-2/h7-10,13-15,25H,1-2,11-12H2,3-6H3.

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

prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-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 572.64 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[1-(3-methoxy-4-prop-2-enoxyphenyl)-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 4708166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).