[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone

C20H22BrN3O2S — CID 46052267

IUPAC[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(Cn2c(C(=O)N3CCN(C)CC3)cc3sc(Br)cc32)c1
InChIInChI=1S/C20H22BrN3O2S/c1-22-6-8-23(9-7-22)20(25)17-11-18-16(12-19(21)27-18)24(17)13-14-4-3-5-15(10-14)26-2/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyOIQRAQSVCNZSRS-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.91
Rot. Bonds4

About [2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 46052267) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is [2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID46052267
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC Name[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(Cn2c(C(=O)N3CCN(C)CC3)cc3sc(Br)cc32)c1
InChIInChI=1S/C20H22BrN3O2S/c1-22-6-8-23(9-7-22)20(25)17-11-18-16(12-19(21)27-18)24(17)13-14-4-3-5-15(10-14)26-2/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyOIQRAQSVCNZSRS-UHFFFAOYSA-N
XLogP3.91
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848786
(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone
CID 127040479
[2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46040094
2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42856692
[5-[(3-methoxyphenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 53160743
[2-methyl-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039491
2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052275
[4-[(3-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrol-5-yl]-piperidin-1-ylmethanone
CID 42848694
1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 46040496
4-[(3-methoxyphenyl)methyl]-2-methyl-N-[(1R)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93324417

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 46052267) is [2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone is COc1cccc(Cn2c(C(=O)N3CCN(C)CC3)cc3sc(Br)cc32)c1.
What is the InChIKey of [2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OIQRAQSVCNZSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-22-6-8-23(9-7-22)20(25)17-11-18-16(12-19(21)27-18)24(17)13-14-4-3-5-15(10-14)26-2/h3-5,10-12H,6-9,13H2,1-2H3.
What are the key properties of [2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 448.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 46052267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).