3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid

C14H10O4S — CID 19785051

IUPAC3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccsc1C(=O)c1ccccc1
InChIInChI=1S/C14H10O4S/c15-11(8-12(16)17)10-6-7-19-14(10)13(18)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)
InChIKeyQKWDAVDEGTWJEP-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.64
Rot. Bonds5

About 3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid

3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid (PubChem CID 19785051) has the molecular formula C14H10O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid
PubChem CID19785051
Molecular FormulaC14H10O4S
Molecular Weight274.30 g/mol
Exact Mass274.03
IUPAC Name3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccsc1C(=O)c1ccccc1
InChIInChI=1S/C14H10O4S/c15-11(8-12(16)17)10-6-7-19-14(10)13(18)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)
InChIKeyQKWDAVDEGTWJEP-UHFFFAOYSA-N
XLogP2.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzoylthiophene-2-carboxylate
CID 6995645
3-(4-benzoylphenyl)-3-oxopropanoic acid
CID 170886863
2-amino-N-(2-benzoylthiophen-3-yl)acetamide
CID 16639900
3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
CID 141323218
methyl (Z)-2-(2-benzoylthiophen-3-yl)-3-methoxyprop-2-enoate
CID 67883668
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
(2-arsanylthiophen-3-yl)-phenylmethanone
CID 173051807
diphenylmethanone;gold
CID 174931146
(2-benzoylthiophen-3-yl)methyl acetate
CID 134109322
2-(2-benzoylthiophen-3-yl)oxy-N-(2-methylphenyl)acetamide
CID 11703068
diphenylmethanone
CID 3102
3-methyl-N-phenacylthiophene-2-carboxamide
CID 64991702

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid (CID 19785051) is 3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid is O=C(O)CC(=O)c1ccsc1C(=O)c1ccccc1.
What is the InChIKey of 3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid?
The InChIKey is QKWDAVDEGTWJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S/c15-11(8-12(16)17)10-6-7-19-14(10)13(18)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17).
What are the key properties of 3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid?
3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid has a molecular weight of 274.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid is sourced from PubChem (CID 19785051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).