[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

C29H28N2O6S — CID 2460043

About [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (PubChem CID 2460043) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
• PubChem CID: 2460043
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
• SMILES: COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)cc1OC
• InChI: InChI=1S/C29H28N2O6S/c1-17-8-10-20(11-9-17)31-18(2)13-21(19(31)3)24(32)16-37-29(34)22-14-25(35-4)26(36-5)15-23(22)30-28(33)27-7-6-12-38-27/h6-15H,16H2,1-5H3,(H,30,33)
• InChIKey: CDGOVTPZTZBAJH-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?

The IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (CID 2460043) is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.

What is the SMILES notation for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?

The canonical SMILES for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)cc1OC.

What is the InChIKey of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?

The InChIKey is CDGOVTPZTZBAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-17-8-10-20(11-9-17)31-18(2)13-21(19(31)3)24(32)16-37-29(34)22-14-25(35-4)26(36-5)15-23(22)30-28(33)27-7-6-12-38-27/h6-15H,16H2,1-5H3,(H,30,33).

What are the key properties of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate has a molecular weight of 532.62 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 2460043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).