[2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone

C22H25BrN2OS — CID 46040020

IUPAC[2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)N3CCCC3)cc3sc(Br)cc32)cc1
InChIInChI=1S/C22H25BrN2OS/c1-22(2,3)16-8-6-15(7-9-16)14-25-17-13-20(23)27-19(17)12-18(25)21(26)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11,14H2,1-3H3
InChIKeyOJJDSDIODGSNEE-UHFFFAOYSA-N
MW445.43 g/mol
LogP6.05
Rot. Bonds3

About [2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone

[2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46040020) has the molecular formula C22H25BrN2OS and a molecular weight of 445.43 g/mol. Its IUPAC name is [2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID46040020
Molecular FormulaC22H25BrN2OS
Molecular Weight445.43 g/mol
Exact Mass444.09
IUPAC Name[2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)N3CCCC3)cc3sc(Br)cc32)cc1
InChIInChI=1S/C22H25BrN2OS/c1-22(2,3)16-8-6-15(7-9-16)14-25-17-13-20(23)27-19(17)12-18(25)21(26)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11,14H2,1-3H3
InChIKeyOJJDSDIODGSNEE-UHFFFAOYSA-N
XLogP6.05
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039977
[2-bromo-4-[(3-chlorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039994
[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039472
2-bromo-4-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040015
[2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46040094
[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46052267
N-[1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidine-1-carbonyl)indol-5-yl]-2-methylpropanamide
CID 83279781
[4-[(4-bromophenyl)methyl]-2-methylthieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46039623
[2-methyl-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039491
ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324513
[4-[(3-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrol-5-yl]-piperidin-1-ylmethanone
CID 42848694
[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 42791225

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone (CID 46040020) is [2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone is CC(C)(C)c1ccc(Cn2c(C(=O)N3CCCC3)cc3sc(Br)cc32)cc1.
What is the InChIKey of [2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OJJDSDIODGSNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2OS/c1-22(2,3)16-8-6-15(7-9-16)14-25-17-13-20(23)27-19(17)12-18(25)21(26)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11,14H2,1-3H3.
What are the key properties of [2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone?
[2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 445.43 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46040020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).