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

C34H28N2O6S — CID 4708016

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

prop-2-enyl 2-[6,7-dimethyl-3,9-dioxo-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708016) has the molecular formula C34H28N2O6S and a molecular weight of 592.67 g/mol. Its IUPAC name is prop-2-enyl 2-[6,7-dimethyl-3,9-dioxo-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[6,7-dimethyl-3,9-dioxo-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708016
• Molecular Formula: C34H28N2O6S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.17
• IUPAC Name: prop-2-enyl 2-[6,7-dimethyl-3,9-dioxo-1-(4-phenylmethoxyphenyl)-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(OCc3ccccc3)cc2)nc1C
• InChI: InChI=1S/C34H28N2O6S/c1-5-15-40-33(39)31-21(4)35-34(43-31)36-28(23-11-13-24(14-12-23)41-18-22-9-7-6-8-10-22)27-29(37)25-16-19(2)20(3)17-26(25)42-30(27)32(36)38/h5-14,16-17,28H,1,15,18H2,2-4H3
• InChIKey: OLSQGAFPISWJNF-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of prop-2-enyl 2-[6,7-dimethyl-3,9-dioxo-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708016) is prop-2-enyl 2-[6,7-dimethyl-3,9-dioxo-1-(4-phenylmethoxyphenyl)-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-[6,7-dimethyl-3,9-dioxo-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[6,7-dimethyl-3,9-dioxo-1-(4-phenylmethoxyphenyl)-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(OCc3ccccc3)cc2)nc1C.

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

The InChIKey is OLSQGAFPISWJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O6S/c1-5-15-40-33(39)31-21(4)35-34(43-31)36-28(23-11-13-24(14-12-23)41-18-22-9-7-6-8-10-22)27-29(37)25-16-19(2)20(3)17-26(25)42-30(27)32(36)38/h5-14,16-17,28H,1,15,18H2,2-4H3.

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

prop-2-enyl 2-[6,7-dimethyl-3,9-dioxo-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 592.67 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[6,7-dimethyl-3,9-dioxo-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).