[3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone

C19H19BrN2O2S — CID 46040359

IUPAC[3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(Cn2c(C(=O)N3CCOCC3)cc3scc(Br)c32)cc1
InChIInChI=1S/C19H19BrN2O2S/c1-13-2-4-14(5-3-13)11-22-16(10-17-18(22)15(20)12-25-17)19(23)21-6-8-24-9-7-21/h2-5,10,12H,6-9,11H2,1H3
InChIKeyVJUJAESOVOZHQB-UHFFFAOYSA-N
MW419.34 g/mol
LogP4.29
Rot. Bonds3

About [3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone

[3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone (PubChem CID 46040359) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is [3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
PubChem CID46040359
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name[3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(Cn2c(C(=O)N3CCOCC3)cc3scc(Br)c32)cc1
InChIInChI=1S/C19H19BrN2O2S/c1-13-2-4-14(5-3-13)11-22-16(10-17-18(22)15(20)12-25-17)19(23)21-6-8-24-9-7-21/h2-5,10,12H,6-9,11H2,1H3
InChIKeyVJUJAESOVOZHQB-UHFFFAOYSA-N
XLogP4.29
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-bromo-4-(3-methylbut-2-enyl)thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46040268
[4-[(4-bromophenyl)methyl]-2-methylthieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46039623
1-[4-[3-bromo-4-[(3,5-dimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 46040496
(3-bromo-4-propylthieno[3,2-b]pyrrol-5-yl)-pyrrolidin-1-ylmethanone
CID 83282043
ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46040436
3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040353
[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039472
ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327703
[2-bromo-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46040094
methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 58297673
(7-bromo-1-ethylindol-2-yl)-morpholin-4-ylmethanone
CID 171663017
[4-[(4-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 42790712

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone (CID 46040359) is [3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone is Cc1ccc(Cn2c(C(=O)N3CCOCC3)cc3scc(Br)c32)cc1.
What is the InChIKey of [3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is VJUJAESOVOZHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c1-13-2-4-14(5-3-13)11-22-16(10-17-18(22)15(20)12-25-17)19(23)21-6-8-24-9-7-21/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of [3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone?
[3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 419.34 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 46040359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).