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

C22H20BrN3O3S — CID 46040489

IUPAC3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1cc(Cn2c(C(=O)NCc3ccccn3)cc3scc(Br)c32)cc(OC)c1
InChIInChI=1S/C22H20BrN3O3S/c1-28-16-7-14(8-17(9-16)29-2)12-26-19(10-20-21(26)18(23)13-30-20)22(27)25-11-15-5-3-4-6-24-15/h3-10,13H,11-12H2,1-2H3,(H,25,27)
InChIKeyUHZPEIYTKQTMBI-UHFFFAOYSA-N
MW486.39 g/mol
LogP4.86
Rot. Bonds7

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

3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040489) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is 3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040489
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1cc(Cn2c(C(=O)NCc3ccccn3)cc3scc(Br)c32)cc(OC)c1
InChIInChI=1S/C22H20BrN3O3S/c1-28-16-7-14(8-17(9-16)29-2)12-26-19(10-20-21(26)18(23)13-30-20)22(27)25-11-15-5-3-4-6-24-15/h3-10,13H,11-12H2,1-2H3,(H,25,27)
InChIKeyUHZPEIYTKQTMBI-UHFFFAOYSA-N
XLogP4.86
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040322
4-benzyl-3-bromo-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848846
1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 46040496
N-benzyl-3-bromo-4-propylthieno[3,2-b]pyrrole-5-carboxamide
CID 83281975
4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848847
3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040544
3-bromo-N-ethyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040349
N-[(3,5-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 47024016
3-bromo-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289663
3-bromo-N-[(2-fluorophenyl)methyl]-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040434
3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848829
4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040335

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 46040489) is 3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is COc1cc(Cn2c(C(=O)NCc3ccccn3)cc3scc(Br)c32)cc(OC)c1.
What is the InChIKey of 3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is UHZPEIYTKQTMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-28-16-7-14(8-17(9-16)29-2)12-26-19(10-20-21(26)18(23)13-30-20)22(27)25-11-15-5-3-4-6-24-15/h3-10,13H,11-12H2,1-2H3,(H,25,27).
What are the key properties of 3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide?
3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 486.39 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).