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

C23H18BrF3N2OS — CID 83287267

IUPAC3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cccc(Cn2c(C(=O)NCc3cccc(C(F)(F)F)c3)cc3scc(Br)c32)c1
InChIInChI=1S/C23H18BrF3N2OS/c1-14-4-2-6-16(8-14)12-29-19(10-20-21(29)18(24)13-31-20)22(30)28-11-15-5-3-7-17(9-15)23(25,26)27/h2-10,13H,11-12H2,1H3,(H,28,30)
InChIKeyYVKCSPYAUNZULR-UHFFFAOYSA-N
MW507.38 g/mol
LogP6.77
Rot. Bonds5

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

3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 83287267) has the molecular formula C23H18BrF3N2OS and a molecular weight of 507.38 g/mol. Its IUPAC name is 3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID83287267
Molecular FormulaC23H18BrF3N2OS
Molecular Weight507.38 g/mol
Exact Mass506.03
IUPAC Name3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cccc(Cn2c(C(=O)NCc3cccc(C(F)(F)F)c3)cc3scc(Br)c32)c1
InChIInChI=1S/C23H18BrF3N2OS/c1-14-4-2-6-16(8-14)12-29-19(10-20-21(29)18(24)13-31-20)22(30)28-11-15-5-3-7-17(9-15)23(25,26)27/h2-10,13H,11-12H2,1H3,(H,28,30)
InChIKeyYVKCSPYAUNZULR-UHFFFAOYSA-N
XLogP6.77
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-ethyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848856
3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46052291
3-bromo-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289663
3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040353
3-bromo-N-[(2-fluorophenyl)methyl]-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040434
methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 58297673
4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039523
3-bromo-N-ethyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040349
N-benzyl-3-bromo-4-propylthieno[3,2-b]pyrrole-5-carboxamide
CID 83281975
4-[(2-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848588
4-[(3-fluorophenyl)methyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039597
2-methyl-4-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052829

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 83287267) is 3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is Cc1cccc(Cn2c(C(=O)NCc3cccc(C(F)(F)F)c3)cc3scc(Br)c32)c1.
What is the InChIKey of 3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is YVKCSPYAUNZULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N2OS/c1-14-4-2-6-16(8-14)12-29-19(10-20-21(29)18(24)13-31-20)22(30)28-11-15-5-3-7-17(9-15)23(25,26)27/h2-10,13H,11-12H2,1H3,(H,28,30).
What are the key properties of 3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 507.38 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 83287267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).