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

C21H23BrN2O2S — CID 46040549

IUPAC[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccccc1Cn1c(C(=O)N2CCC(C)CC2)cc2scc(Br)c21
InChIInChI=1S/C21H23BrN2O2S/c1-14-7-9-23(10-8-14)21(25)17-11-19-20(16(22)13-27-19)24(17)12-15-5-3-4-6-18(15)26-2/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeyYBKVODGAWUTATF-UHFFFAOYSA-N
MW447.40 g/mol
LogP5.39
Rot. Bonds4

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

[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 46040549) has the molecular formula C21H23BrN2O2S and a molecular weight of 447.40 g/mol. Its IUPAC name is [3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID46040549
Molecular FormulaC21H23BrN2O2S
Molecular Weight447.40 g/mol
Exact Mass446.07
IUPAC Name[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccccc1Cn1c(C(=O)N2CCC(C)CC2)cc2scc(Br)c21
InChIInChI=1S/C21H23BrN2O2S/c1-14-7-9-23(10-8-14)21(25)17-11-19-20(16(22)13-27-19)24(17)12-15-5-3-4-6-18(15)26-2/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeyYBKVODGAWUTATF-UHFFFAOYSA-N
XLogP5.39
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327671
3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 46040537
3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040544
1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 46040496
[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 7297153
ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46040436
(3-bromo-4-propylthieno[3,2-b]pyrrol-5-yl)-pyrrolidin-1-ylmethanone
CID 83282043
ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327648
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560
ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46039297
[4-ethoxy-1-[(2-methylphenyl)methyl]indol-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 42667282
N-[(2-methoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210315

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone (CID 46040549) is [3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone is COc1ccccc1Cn1c(C(=O)N2CCC(C)CC2)cc2scc(Br)c21.
What is the InChIKey of [3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is YBKVODGAWUTATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2S/c1-14-7-9-23(10-8-14)21(25)17-11-19-20(16(22)13-27-19)24(17)12-15-5-3-4-6-18(15)26-2/h3-6,11,13-14H,7-10,12H2,1-2H3.
What are the key properties of [3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone?
[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 447.40 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 46040549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).