3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide

C21H24BrN3OS — CID 46052291

IUPAC3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cccc(Cn2c(C(=O)NCCN3CCCC3)cc3scc(Br)c32)c1
InChIInChI=1S/C21H24BrN3OS/c1-15-5-4-6-16(11-15)13-25-18(12-19-20(25)17(22)14-27-19)21(26)23-7-10-24-8-2-3-9-24/h4-6,11-12,14H,2-3,7-10,13H2,1H3,(H,23,26)
InChIKeyGOUCISBWXJGUEC-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.65
Rot. Bonds6

About 3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide

3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46052291) has the molecular formula C21H24BrN3OS and a molecular weight of 446.41 g/mol. Its IUPAC name is 3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46052291
Molecular FormulaC21H24BrN3OS
Molecular Weight446.41 g/mol
Exact Mass445.08
IUPAC Name3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cccc(Cn2c(C(=O)NCCN3CCCC3)cc3scc(Br)c32)c1
InChIInChI=1S/C21H24BrN3OS/c1-15-5-4-6-16(11-15)13-25-18(12-19-20(25)17(22)14-27-19)21(26)23-7-10-24-8-2-3-9-24/h4-6,11-12,14H,2-3,7-10,13H2,1H3,(H,23,26)
InChIKeyGOUCISBWXJGUEC-UHFFFAOYSA-N
XLogP4.65
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)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

3-bromo-4-ethyl-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42856701
3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83287267
3-bromo-4-ethyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848856
2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46039956
4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848847
3-bromo-N-ethyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040349
ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327703
3-bromo-N-[(2-fluorophenyl)methyl]-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040434
3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040353
6-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)furo[2,3-b]pyrrole-5-carboxamide
CID 7235057
3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040431
3-methyl-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 126477808

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 46052291) is 3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide is Cc1cccc(Cn2c(C(=O)NCCN3CCCC3)cc3scc(Br)c32)c1.
What is the InChIKey of 3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is GOUCISBWXJGUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3OS/c1-15-5-4-6-16(11-15)13-25-18(12-19-20(25)17(22)14-27-19)21(26)23-7-10-24-8-2-3-9-24/h4-6,11-12,14H,2-3,7-10,13H2,1H3,(H,23,26).
What are the key properties of 3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 446.41 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46052291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).