N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide

C21H17BrN2OS — CID 46039899

IUPACN,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2sc(Br)cc2n1Cc1ccccc1
InChIInChI=1S/C21H17BrN2OS/c22-20-12-17-19(26-20)11-18(24(17)14-16-9-5-2-6-10-16)21(25)23-13-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,23,25)
InChIKeyPBZWMUSHCWJJLT-UHFFFAOYSA-N
MW425.35 g/mol
LogP5.44
Rot. Bonds5

About N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide

N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46039899) has the molecular formula C21H17BrN2OS and a molecular weight of 425.35 g/mol. Its IUPAC name is N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46039899
Molecular FormulaC21H17BrN2OS
Molecular Weight425.35 g/mol
Exact Mass424.02
IUPAC NameN,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2sc(Br)cc2n1Cc1ccccc1
InChIInChI=1S/C21H17BrN2OS/c22-20-12-17-19(26-20)11-18(24(17)14-16-9-5-2-6-10-16)21(25)23-13-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,23,25)
InChIKeyPBZWMUSHCWJJLT-UHFFFAOYSA-N
XLogP5.44
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289653
2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848748
2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052275
N-benzyl-4-[(4-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848733
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
4-benzyl-N-ethyl-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039431
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
2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide
CID 83289817
4-benzyl-3-bromo-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848846
2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040015

Frequently Asked Questions

What is the IUPAC name of N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide (CID 46039899) is N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide is O=C(NCc1ccccc1)c1cc2sc(Br)cc2n1Cc1ccccc1.
What is the InChIKey of N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is PBZWMUSHCWJJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2OS/c22-20-12-17-19(26-20)11-18(24(17)14-16-9-5-2-6-10-16)21(25)23-13-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,23,25).
What are the key properties of N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide?
N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 425.35 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46039899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).