2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

C22H28BrN3OS — CID 46040015

IUPAC2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN(C)CCNC(=O)c1cc2sc(Br)cc2n1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28BrN3OS/c1-22(2,3)16-8-6-15(7-9-16)14-26-17-13-20(23)28-19(17)12-18(26)21(27)24-10-11-25(4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,24,27)
InChIKeyYHTDYBSZQYONQG-UHFFFAOYSA-N
MW462.46 g/mol
LogP5.10
Rot. Bonds6

About 2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040015) has the molecular formula C22H28BrN3OS and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040015
Molecular FormulaC22H28BrN3OS
Molecular Weight462.46 g/mol
Exact Mass461.11
IUPAC Name2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN(C)CCNC(=O)c1cc2sc(Br)cc2n1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28BrN3OS/c1-22(2,3)16-8-6-15(7-9-16)14-26-17-13-20(23)28-19(17)12-18(26)21(27)24-10-11-25(4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,24,27)
InChIKeyYHTDYBSZQYONQG-UHFFFAOYSA-N
XLogP5.10
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46040020
N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
CID 46039899
4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848847
4-[(4-tert-butylphenyl)methyl]-N-ethylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039009
4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039523
2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052275
2-[[4-[(4-tert-butylphenyl)methyl]furo[3,2-b]pyrrole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7417311
2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46039956
4-[(E)-but-2-enyl]-N-[2-(dimethylamino)ethyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848688
4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848585
2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide
CID 83289817
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848775

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46040015) is 2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is CN(C)CCNC(=O)c1cc2sc(Br)cc2n1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is YHTDYBSZQYONQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3OS/c1-22(2,3)16-8-6-15(7-9-16)14-26-17-13-20(23)28-19(17)12-18(26)21(27)24-10-11-25(4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,24,27).
What are the key properties of 2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).