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

C21H16BrFN2OS — CID 83289653

IUPACN-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2sc(Br)cc2n1Cc1ccc(F)cc1
InChIInChI=1S/C21H16BrFN2OS/c22-20-11-17-19(27-20)10-18(21(26)24-12-14-4-2-1-3-5-14)25(17)13-15-6-8-16(23)9-7-15/h1-11H,12-13H2,(H,24,26)
InChIKeyRNTVLCKGZGNQRW-UHFFFAOYSA-N
MW443.34 g/mol
LogP5.58
Rot. Bonds5

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

N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 83289653) has the molecular formula C21H16BrFN2OS and a molecular weight of 443.34 g/mol. Its IUPAC name is N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID83289653
Molecular FormulaC21H16BrFN2OS
Molecular Weight443.34 g/mol
Exact Mass442.02
IUPAC NameN-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2sc(Br)cc2n1Cc1ccc(F)cc1
InChIInChI=1S/C21H16BrFN2OS/c22-20-11-17-19(27-20)10-18(21(26)24-12-14-4-2-1-3-5-14)25(17)13-15-6-8-16(23)9-7-15/h1-11H,12-13H2,(H,24,26)
InChIKeyRNTVLCKGZGNQRW-UHFFFAOYSA-N
XLogP5.58
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
CID 46039899
2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052275
2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848748
2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42856692
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848775
2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040086
N-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848710
N-benzyl-4-[(4-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848733
3-bromo-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289663
4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848585
4-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 1427973
4-benzyl-N-ethyl-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039431

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 83289653) is N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is O=C(NCc1ccccc1)c1cc2sc(Br)cc2n1Cc1ccc(F)cc1.
What is the InChIKey of N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is RNTVLCKGZGNQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2OS/c22-20-11-17-19(27-20)10-18(21(26)24-12-14-4-2-1-3-5-14)25(17)13-15-6-8-16(23)9-7-15/h1-11H,12-13H2,(H,24,26).
What are the key properties of N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 443.34 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 83289653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).