3-(2-acetylthiophen-3-yl)prop-2-enoic acid

C9H8O3S — CID 169460277

IUPAC3-(2-acetylthiophen-3-yl)prop-2-enoic acid
SMILESCC(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C9H8O3S/c1-6(10)9-7(4-5-13-9)2-3-8(11)12/h2-5H,1H3,(H,11,12)
InChIKeyBEBOELXJDHZTBP-UHFFFAOYSA-N
MW196.23 g/mol
LogP2.05
Rot. Bonds3

About 3-(2-acetylthiophen-3-yl)prop-2-enoic acid

3-(2-acetylthiophen-3-yl)prop-2-enoic acid (PubChem CID 169460277) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-(2-acetylthiophen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-acetylthiophen-3-yl)prop-2-enoic acid
PubChem CID169460277
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name3-(2-acetylthiophen-3-yl)prop-2-enoic acid
SMILESCC(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C9H8O3S/c1-6(10)9-7(4-5-13-9)2-3-8(11)12/h2-5H,1H3,(H,11,12)
InChIKeyBEBOELXJDHZTBP-UHFFFAOYSA-N
XLogP2.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
2-acetylthiophene-3-carbaldehyde
CID 59760330
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007124
3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017484
3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007015
3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77051935
3-[2-[methyl-(2-methylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018449
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid
CID 104968414
3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007770
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
3-[2-(2-methylpentan-3-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77018320

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylthiophen-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-acetylthiophen-3-yl)prop-2-enoic acid (CID 169460277) is 3-(2-acetylthiophen-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-acetylthiophen-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-acetylthiophen-3-yl)prop-2-enoic acid is CC(=O)c1sccc1C=CC(=O)O.
What is the InChIKey of 3-(2-acetylthiophen-3-yl)prop-2-enoic acid?
The InChIKey is BEBOELXJDHZTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c1-6(10)9-7(4-5-13-9)2-3-8(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 3-(2-acetylthiophen-3-yl)prop-2-enoic acid?
3-(2-acetylthiophen-3-yl)prop-2-enoic acid has a molecular weight of 196.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylthiophen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 169460277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).