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

C29H28N2O6S — CID 4707524

About methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 4707524) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 4707524
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
• SMILES: CCCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1
• InChI: InChI=1S/C29H28N2O6S/c1-5-6-7-13-36-19-10-8-9-18(15-19)23-22-24(32)20-14-16(2)11-12-21(20)37-25(22)27(33)31(23)29-30-17(3)26(38-29)28(34)35-4/h8-12,14-15,23H,5-7,13H2,1-4H3
• InChIKey: BJKYZRUQHIBUDD-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
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 methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate (CID 4707524) is methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate is CCCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1.

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

The InChIKey is BJKYZRUQHIBUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-5-6-7-13-36-19-10-8-9-18(15-19)23-22-24(32)20-14-16(2)11-12-21(20)37-25(22)27(33)31(23)29-30-17(3)26(38-29)28(34)35-4/h8-12,14-15,23H,5-7,13H2,1-4H3.

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

methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4707524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).