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

C20H21BrN2O2S — CID 46040414

IUPAC3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1ccccc1Cn1c(C(=O)NCC2CCCO2)cc2scc(Br)c21
InChIInChI=1S/C20H21BrN2O2S/c1-13-5-2-3-6-14(13)11-23-17(9-18-19(23)16(21)12-26-18)20(24)22-10-15-7-4-8-25-15/h2-3,5-6,9,12,15H,4,7-8,10-11H2,1H3,(H,22,24)
InChIKeyUHAUQCZIGHHDBE-UHFFFAOYSA-N
MW433.37 g/mol
LogP4.73
Rot. Bonds5

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

3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040414) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is 3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040414
Molecular FormulaC20H21BrN2O2S
Molecular Weight433.37 g/mol
Exact Mass432.05
IUPAC Name3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1ccccc1Cn1c(C(=O)NCC2CCCO2)cc2scc(Br)c21
InChIInChI=1S/C20H21BrN2O2S/c1-13-5-2-3-6-14(13)11-23-17(9-18-19(23)16(21)12-26-18)20(24)22-10-15-7-4-8-25-15/h2-3,5-6,9,12,15H,4,7-8,10-11H2,1H3,(H,22,24)
InChIKeyUHAUQCZIGHHDBE-UHFFFAOYSA-N
XLogP4.73
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)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-[(2-fluorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93327610
3-bromo-4-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040431
4-[(2-methoxyphenyl)methyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93327476
4-benzyl-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93327510
3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040544
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004429
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159074
3-N-[(2-methylphenyl)methyl]-5-N-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109103889
3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 46040537
4-N-[(2-methylphenyl)methyl]-2-N-(oxolan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109083260
4-methyl-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 7437573
N-[(2-methylphenyl)methyl]-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109343712

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 46040414) is 3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is Cc1ccccc1Cn1c(C(=O)NCC2CCCO2)cc2scc(Br)c21.
What is the InChIKey of 3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is UHAUQCZIGHHDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-13-5-2-3-6-14(13)11-23-17(9-18-19(23)16(21)12-26-18)20(24)22-10-15-7-4-8-25-15/h2-3,5-6,9,12,15H,4,7-8,10-11H2,1H3,(H,22,24).
What are the key properties of 3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 433.37 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).