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

C21H17BrFN3OS — CID 46040322

IUPAC3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCCc1ccccn1)c1cc2scc(Br)c2n1Cc1ccc(F)cc1
InChIInChI=1S/C21H17BrFN3OS/c22-17-13-28-19-11-18(21(27)25-10-8-16-3-1-2-9-24-16)26(20(17)19)12-14-4-6-15(23)7-5-14/h1-7,9,11,13H,8,10,12H2,(H,25,27)
InChIKeyXBRMTOOHUDDEEG-UHFFFAOYSA-N
MW458.36 g/mol
LogP5.02
Rot. Bonds6

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

3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040322) has the molecular formula C21H17BrFN3OS and a molecular weight of 458.36 g/mol. Its IUPAC name is 3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040322
Molecular FormulaC21H17BrFN3OS
Molecular Weight458.36 g/mol
Exact Mass457.03
IUPAC Name3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCCc1ccccn1)c1cc2scc(Br)c2n1Cc1ccc(F)cc1
InChIInChI=1S/C21H17BrFN3OS/c22-17-13-28-19-11-18(21(27)25-10-8-16-3-1-2-9-24-16)26(20(17)19)12-14-4-6-15(23)7-5-14/h1-7,9,11,13H,8,10,12H2,(H,25,27)
InChIKeyXBRMTOOHUDDEEG-UHFFFAOYSA-N
XLogP5.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 46040322) is 3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide is O=C(NCCc1ccccn1)c1cc2scc(Br)c2n1Cc1ccc(F)cc1.
What is the InChIKey of 3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is XBRMTOOHUDDEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3OS/c22-17-13-28-19-11-18(21(27)25-10-8-16-3-1-2-9-24-16)26(20(17)19)12-14-4-6-15(23)7-5-14/h1-7,9,11,13H,8,10,12H2,(H,25,27).
What are the key properties of 3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).