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

C21H18BrN3OS — CID 46040353

IUPAC3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1ccc(Cn2c(C(=O)NCc3cccnc3)cc3scc(Br)c32)cc1
InChIInChI=1S/C21H18BrN3OS/c1-14-4-6-15(7-5-14)12-25-18(9-19-20(25)17(22)13-27-19)21(26)24-11-16-3-2-8-23-10-16/h2-10,13H,11-12H2,1H3,(H,24,26)
InChIKeyKGYMXAHXILFMNN-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.15
Rot. Bonds5

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

3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040353) has the molecular formula C21H18BrN3OS and a molecular weight of 440.37 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040353
Molecular FormulaC21H18BrN3OS
Molecular Weight440.37 g/mol
Exact Mass439.04
IUPAC Name3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1ccc(Cn2c(C(=O)NCc3cccnc3)cc3scc(Br)c32)cc1
InChIInChI=1S/C21H18BrN3OS/c1-14-4-6-15(7-5-14)12-25-18(9-19-20(25)17(22)13-27-19)21(26)24-11-16-3-2-8-23-10-16/h2-10,13H,11-12H2,1H3,(H,24,26)
InChIKeyKGYMXAHXILFMNN-UHFFFAOYSA-N
XLogP5.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-3-bromo-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848846
3-bromo-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289663
3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83287267
4-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 1427973
3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848829
3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46052291
4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040335
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
[3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46040359
4-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848654
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 104851859
3-(furan-2-yl)-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 1053382

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 46040353) is 3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is Cc1ccc(Cn2c(C(=O)NCc3cccnc3)cc3scc(Br)c32)cc1.
What is the InChIKey of 3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is KGYMXAHXILFMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3OS/c1-14-4-6-15(7-5-14)12-25-18(9-19-20(25)17(22)13-27-19)21(26)24-11-16-3-2-8-23-10-16/h2-10,13H,11-12H2,1H3,(H,24,26).
What are the key properties of 3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).