3-benzoylthiophene-2-carboxylate

C12H7O3S- — CID 6995645

IUPAC3-benzoylthiophene-2-carboxylate
SMILESO=C(c1ccccc1)c1ccsc1C(=O)[O-]
InChIInChI=1S/C12H8O3S/c13-10(8-4-2-1-3-5-8)9-6-7-16-11(9)12(14)15/h1-7H,(H,14,15)/p-1
InChIKeyZKHLBCVFVQJMBT-UHFFFAOYSA-M
MW231.25 g/mol
LogP1.34
Rot. Bonds3

About 3-benzoylthiophene-2-carboxylate

3-benzoylthiophene-2-carboxylate (PubChem CID 6995645) has the molecular formula C12H7O3S- and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-benzoylthiophene-2-carboxylate.

Molecular Properties

Compound Name3-benzoylthiophene-2-carboxylate
PubChem CID6995645
Molecular FormulaC12H7O3S-
Molecular Weight231.25 g/mol
Exact Mass231.01
IUPAC Name3-benzoylthiophene-2-carboxylate
SMILESO=C(c1ccccc1)c1ccsc1C(=O)[O-]
InChIInChI=1S/C12H8O3S/c13-10(8-4-2-1-3-5-8)9-6-7-16-11(9)12(14)15/h1-7H,(H,14,15)/p-1
InChIKeyZKHLBCVFVQJMBT-UHFFFAOYSA-M
XLogP1.34
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

thiophene-2,3-dicarboxylate
CID 7349646
(2-arsanylthiophen-3-yl)-phenylmethanone
CID 173051807
3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid
CID 19785051
2-phenylthiophene-3-carboxylate
CID 6949770
(2-ethenylsulfanylthiophen-3-yl)-phenylmethanone
CID 102099535
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
diphenylmethanone
CID 3102
3-benzoyl-2-methylbenzoate
CID 7723745
(2-benzoylthiophen-3-yl)methyl acetate
CID 134109322
(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate
CID 173358152
methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate
CID 67883668
cadmium(2+) benzoate
CID 22051861

Frequently Asked Questions

What is the IUPAC name of 3-benzoylthiophene-2-carboxylate?
The IUPAC name of 3-benzoylthiophene-2-carboxylate (CID 6995645) is 3-benzoylthiophene-2-carboxylate.
What is the SMILES notation for 3-benzoylthiophene-2-carboxylate?
The canonical SMILES for 3-benzoylthiophene-2-carboxylate is O=C(c1ccccc1)c1ccsc1C(=O)[O-].
What is the InChIKey of 3-benzoylthiophene-2-carboxylate?
The InChIKey is ZKHLBCVFVQJMBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8O3S/c13-10(8-4-2-1-3-5-8)9-6-7-16-11(9)12(14)15/h1-7H,(H,14,15)/p-1.
What are the key properties of 3-benzoylthiophene-2-carboxylate?
3-benzoylthiophene-2-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoylthiophene-2-carboxylate is sourced from PubChem (CID 6995645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).