benzoyl thiophene-2-carboxylate

C12H8O3S — CID 174319053

IUPACbenzoyl thiophene-2-carboxylate
SMILESO=C(OC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C12H8O3S/c13-11(9-5-2-1-3-6-9)15-12(14)10-7-4-8-16-10/h1-8H
InChIKeyUKJLFFKYHOAUOJ-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.75
Rot. Bonds2

About benzoyl thiophene-2-carboxylate

benzoyl thiophene-2-carboxylate (PubChem CID 174319053) has the molecular formula C12H8O3S and a molecular weight of 232.26 g/mol. Its IUPAC name is benzoyl thiophene-2-carboxylate.

Molecular Properties

Compound Namebenzoyl thiophene-2-carboxylate
PubChem CID174319053
Molecular FormulaC12H8O3S
Molecular Weight232.26 g/mol
Exact Mass232.02
IUPAC Namebenzoyl thiophene-2-carboxylate
SMILESO=C(OC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C12H8O3S/c13-11(9-5-2-1-3-6-9)15-12(14)10-7-4-8-16-10/h1-8H
InChIKeyUKJLFFKYHOAUOJ-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1,2-diphenyl-2-(thiophene-2-carbonyloxy)ethenyl] thiophene-2-carboxylate
CID 140844707
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
benzamido thiophene-2-carboxylate
CID 2804175
[(Z)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
methylcarbamoyl thiophene-2-carboxylate
CID 143396062
phenyl thiophene-2-carboperoxoate
CID 91186228
[(1S)-2-oxo-1,2-diphenylethyl] thiophene-2-carboxylate
CID 849635
benzamide;thiophene-2-carboxamide
CID 174752818
diphenylphosphanyl thiophene-2-carboxylate
CID 150820036
2-[(E)-1,2-diphenyl-2-thiophen-2-ylethenyl]thiophene
CID 10688838
benzoyl benzoate;methylperoxymethane
CID 88758305
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680

Frequently Asked Questions

What is the IUPAC name of benzoyl thiophene-2-carboxylate?
The IUPAC name of benzoyl thiophene-2-carboxylate (CID 174319053) is benzoyl thiophene-2-carboxylate.
What is the SMILES notation for benzoyl thiophene-2-carboxylate?
The canonical SMILES for benzoyl thiophene-2-carboxylate is O=C(OC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of benzoyl thiophene-2-carboxylate?
The InChIKey is UKJLFFKYHOAUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O3S/c13-11(9-5-2-1-3-6-9)15-12(14)10-7-4-8-16-10/h1-8H.
What are the key properties of benzoyl thiophene-2-carboxylate?
benzoyl thiophene-2-carboxylate has a molecular weight of 232.26 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl thiophene-2-carboxylate is sourced from PubChem (CID 174319053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).