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

C21H15BrF2N2OS — CID 42848829

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

3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 42848829) has the molecular formula C21H15BrF2N2OS and a molecular weight of 461.33 g/mol. Its IUPAC name is 3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
• PubChem CID: 42848829
• Molecular Formula: C21H15BrF2N2OS
• Molecular Weight: 461.33 g/mol
• Exact Mass: 460.01
• IUPAC Name: 3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1)c1cc2scc(Br)c2n1Cc1ccccc1F
• InChI: InChI=1S/C21H15BrF2N2OS/c22-16-12-28-19-9-18(21(27)25-10-13-5-7-15(23)8-6-13)26(20(16)19)11-14-3-1-2-4-17(14)24/h1-9,12H,10-11H2,(H,25,27)
• InChIKey: PHRKIGRBIHWOBT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 34.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.33
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 42848829) is 3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

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

The canonical SMILES for 3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is O=C(NCc1ccc(F)cc1)c1cc2scc(Br)c2n1Cc1ccccc1F.

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

The InChIKey is PHRKIGRBIHWOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2OS/c22-16-12-28-19-9-18(21(27)25-10-13-5-7-15(23)8-6-13)26(20(16)19)11-14-3-1-2-4-17(14)24/h1-9,12H,10-11H2,(H,25,27).

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

3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 461.33 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 42848829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).