4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide

C34H26N4O2S2 — CID 6491500

About 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide

4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 6491500) has the molecular formula C34H26N4O2S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide
• PubChem CID: 6491500
• Molecular Formula: C34H26N4O2S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.15
• IUPAC Name: 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide
• SMILES: Cc1ccnc(N(C(=O)c2cc3sccc3n2Cc2ccccc2)C(=O)c2cc3sccc3n2Cc2ccccc2)c1
• InChI: InChI=1S/C34H26N4O2S2/c1-23-12-15-35-32(18-23)38(33(39)28-19-30-26(13-16-41-30)36(28)21-24-8-4-2-5-9-24)34(40)29-20-31-27(14-17-42-31)37(29)22-25-10-6-3-7-11-25/h2-20H,21-22H2,1H3
• InChIKey: WVKMPZDSAPAXEH-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 60.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide?

The IUPAC name of 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 6491500) is 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide.

What is the SMILES notation for 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide?

The canonical SMILES for 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide is Cc1ccnc(N(C(=O)c2cc3sccc3n2Cc2ccccc2)C(=O)c2cc3sccc3n2Cc2ccccc2)c1.

What is the InChIKey of 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide?

The InChIKey is WVKMPZDSAPAXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O2S2/c1-23-12-15-35-32(18-23)38(33(39)28-19-30-26(13-16-41-30)36(28)21-24-8-4-2-5-9-24)34(40)29-20-31-27(14-17-42-31)37(29)22-25-10-6-3-7-11-25/h2-20H,21-22H2,1H3.

What are the key properties of 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide?

4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)-N-(4-methyl-2-pyridinyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 6491500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).