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

C22H17BrF2N2OS — CID 46040086

IUPAC2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cccc(CNC(=O)c2cc3sc(Br)cc3n2Cc2ccc(F)cc2F)c1
InChIInChI=1S/C22H17BrF2N2OS/c1-13-3-2-4-14(7-13)11-26-22(28)19-9-20-18(10-21(23)29-20)27(19)12-15-5-6-16(24)8-17(15)25/h2-10H,11-12H2,1H3,(H,26,28)
InChIKeyBCOAVTKVAABTLN-UHFFFAOYSA-N
MW475.36 g/mol
LogP6.03
Rot. Bonds5

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

2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040086) has the molecular formula C22H17BrF2N2OS and a molecular weight of 475.36 g/mol. Its IUPAC name is 2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040086
Molecular FormulaC22H17BrF2N2OS
Molecular Weight475.36 g/mol
Exact Mass474.02
IUPAC Name2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cccc(CNC(=O)c2cc3sc(Br)cc3n2Cc2ccc(F)cc2F)c1
InChIInChI=1S/C22H17BrF2N2OS/c1-13-3-2-4-14(7-13)11-26-22(28)19-9-20-18(10-21(23)29-20)27(19)12-15-5-6-16(24)8-17(15)25/h2-10H,11-12H2,1H3,(H,26,28)
InChIKeyBCOAVTKVAABTLN-UHFFFAOYSA-N
XLogP6.03
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.36
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-fluorophenyl)methyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039597
N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289653
2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42856692
2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052275
2-bromo-N-cyclopropyl-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289816
2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848748
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848775
N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
CID 46039899
2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46039956
4-[(2,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide
CID 7416009
4-[(E)-but-2-enyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039553
[2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039977

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46040086) is 2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is Cc1cccc(CNC(=O)c2cc3sc(Br)cc3n2Cc2ccc(F)cc2F)c1.
What is the InChIKey of 2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is BCOAVTKVAABTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF2N2OS/c1-13-3-2-4-14(7-13)11-26-22(28)19-9-20-18(10-21(23)29-20)27(19)12-15-5-6-16(24)8-17(15)25/h2-10H,11-12H2,1H3,(H,26,28).
What are the key properties of 2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 475.36 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).