4-benzoylthiophene-2-carbonitrile

C12H7NOS — CID 12063584

IUPAC4-benzoylthiophene-2-carbonitrile
SMILESN#Cc1cc(C(=O)c2ccccc2)cs1
InChIInChI=1S/C12H7NOS/c13-7-11-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-6,8H
InChIKeyFYVXIALURGEARL-UHFFFAOYSA-N
MW213.26 g/mol
LogP2.85
Rot. Bonds2

About 4-benzoylthiophene-2-carbonitrile

4-benzoylthiophene-2-carbonitrile (PubChem CID 12063584) has the molecular formula C12H7NOS and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-benzoylthiophene-2-carbonitrile.

Molecular Properties

Compound Name4-benzoylthiophene-2-carbonitrile
PubChem CID12063584
Molecular FormulaC12H7NOS
Molecular Weight213.26 g/mol
Exact Mass213.02
IUPAC Name4-benzoylthiophene-2-carbonitrile
SMILESN#Cc1cc(C(=O)c2ccccc2)cs1
InChIInChI=1S/C12H7NOS/c13-7-11-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-6,8H
InChIKeyFYVXIALURGEARL-UHFFFAOYSA-N
XLogP2.85
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzoylthiophene-2-carbaldehyde
CID 11746031
diphenylmethanone
CID 3102
diphenylmethanone;gold
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CID 19380838
cobalt(2+);diphenylmethanone
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bis(diphenylmethanone);dihydrochloride
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acetic acid;diphenylmethanone;hydrate
CID 161284686
diphenylmethanone;hydron;fluoride
CID 21465824
magnesium;diphenylmethanone;hydride
CID 175114327
diphenylmethanone;ethane
CID 158014879
phenyl-[5-[4-(2-phenylphenyl)phenyl]thiophen-3-yl]methanone;sulfane
CID 172747711
6,7-dibenzoylnaphthalene-2,3-dicarbonitrile
CID 44556911

Frequently Asked Questions

What is the IUPAC name of 4-benzoylthiophene-2-carbonitrile?
The IUPAC name of 4-benzoylthiophene-2-carbonitrile (CID 12063584) is 4-benzoylthiophene-2-carbonitrile.
What is the SMILES notation for 4-benzoylthiophene-2-carbonitrile?
The canonical SMILES for 4-benzoylthiophene-2-carbonitrile is N#Cc1cc(C(=O)c2ccccc2)cs1.
What is the InChIKey of 4-benzoylthiophene-2-carbonitrile?
The InChIKey is FYVXIALURGEARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NOS/c13-7-11-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-6,8H.
What are the key properties of 4-benzoylthiophene-2-carbonitrile?
4-benzoylthiophene-2-carbonitrile has a molecular weight of 213.26 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoylthiophene-2-carbonitrile is sourced from PubChem (CID 12063584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).