4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

C25H25FN2OS — CID 42848585

About 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 42848585) has the molecular formula C25H25FN2OS and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
• PubChem CID: 42848585
• Molecular Formula: C25H25FN2OS
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.17
• IUPAC Name: 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
• SMILES: CC(C)(C)c1ccc(Cn2c(C(=O)NCc3ccc(F)cc3)cc3sccc32)cc1
• InChI: InChI=1S/C25H25FN2OS/c1-25(2,3)19-8-4-18(5-9-19)16-28-21-12-13-30-23(21)14-22(28)24(29)27-15-17-6-10-20(26)11-7-17/h4-14H,15-16H2,1-3H3,(H,27,29)
• InChIKey: NNEXCJMVDYTLOU-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 34.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

The IUPAC name of 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 42848585) is 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

The canonical SMILES for 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is CC(C)(C)c1ccc(Cn2c(C(=O)NCc3ccc(F)cc3)cc3sccc32)cc1.

What is the InChIKey of 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

The InChIKey is NNEXCJMVDYTLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2OS/c1-25(2,3)19-8-4-18(5-9-19)16-28-21-12-13-30-23(21)14-22(28)24(29)27-15-17-6-10-20(26)11-7-17/h4-14H,15-16H2,1-3H3,(H,27,29).

What are the key properties of 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 42848585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).