N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

C22H16BrFN2O3S — CID 42848775

About N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 42848775) has the molecular formula C22H16BrFN2O3S and a molecular weight of 487.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
• PubChem CID: 42848775
• Molecular Formula: C22H16BrFN2O3S
• Molecular Weight: 487.35 g/mol
• Exact Mass: 486.00
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1cc2sc(Br)cc2n1Cc1cccc(F)c1
• InChI: InChI=1S/C22H16BrFN2O3S/c23-21-9-16-20(30-21)8-17(26(16)11-14-2-1-3-15(24)6-14)22(27)25-10-13-4-5-18-19(7-13)29-12-28-18/h1-9H,10-12H2,(H,25,27)
• InChIKey: KLANFWWDZPGGTQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.35
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 42848775) is N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc2sc(Br)cc2n1Cc1cccc(F)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

The InChIKey is KLANFWWDZPGGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN2O3S/c23-21-9-16-20(30-21)8-17(26(16)11-14-2-1-3-15(24)6-14)22(27)25-10-13-4-5-18-19(7-13)29-12-28-18/h1-9H,10-12H2,(H,25,27).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 487.35 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 42848775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).