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

C20H15BrFN3OS — CID 42848748

IUPAC2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1ccncc1)c1cc2sc(Br)cc2n1Cc1ccccc1F
InChIInChI=1S/C20H15BrFN3OS/c21-19-10-16-18(27-19)9-17(20(26)24-11-13-5-7-23-8-6-13)25(16)12-14-3-1-2-4-15(14)22/h1-10H,11-12H2,(H,24,26)
InChIKeyIVOKPHWDEHGQNW-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.98
Rot. Bonds5

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

2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 42848748) has the molecular formula C20H15BrFN3OS and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID42848748
Molecular FormulaC20H15BrFN3OS
Molecular Weight444.33 g/mol
Exact Mass443.01
IUPAC Name2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1ccncc1)c1cc2sc(Br)cc2n1Cc1ccccc1F
InChIInChI=1S/C20H15BrFN3OS/c21-19-10-16-18(27-19)9-17(20(26)24-11-13-5-7-23-8-6-13)25(16)12-14-3-1-2-4-15(14)22/h1-10H,11-12H2,(H,24,26)
InChIKeyIVOKPHWDEHGQNW-UHFFFAOYSA-N
XLogP4.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
CID 46039899
N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289653
2-bromo-4-prop-2-enyl-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46039859
2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040086
N-[(2-fluorophenyl)methyl]-2-methyl-4-[(2-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039574
N,4-bis[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46038882
3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848829
2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42856692
4-[(2-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46038876
2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052275
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848775
5-N-[(2-fluorophenyl)methyl]-3-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
CID 109105507

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 42848748) is 2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is O=C(NCc1ccncc1)c1cc2sc(Br)cc2n1Cc1ccccc1F.
What is the InChIKey of 2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is IVOKPHWDEHGQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3OS/c21-19-10-16-18(27-19)9-17(20(26)24-11-13-5-7-23-8-6-13)25(16)12-14-3-1-2-4-15(14)22/h1-10H,11-12H2,(H,24,26).
What are the key properties of 2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 444.33 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 42848748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).