[3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate

C17H12O3S — CID 915964

IUPAC[3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C2\Sc3ccccc3C2=O)c1
InChIInChI=1S/C17H12O3S/c1-11(18)20-13-6-4-5-12(9-13)10-16-17(19)14-7-2-3-8-15(14)21-16/h2-10H,1H3/b16-10-
InChIKeyQAWJHFJCZCUFOT-YBEGLDIGSA-N
MW296.35 g/mol
LogP3.94
Rot. Bonds2

About [3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate

[3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate (PubChem CID 915964) has the molecular formula C17H12O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is [3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
PubChem CID915964
Molecular FormulaC17H12O3S
Molecular Weight296.35 g/mol
Exact Mass296.05
IUPAC Name[3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C2\Sc3ccccc3C2=O)c1
InChIInChI=1S/C17H12O3S/c1-11(18)20-13-6-4-5-12(9-13)10-16-17(19)14-7-2-3-8-15(14)21-16/h2-10H,1H3/b16-10-
InChIKeyQAWJHFJCZCUFOT-YBEGLDIGSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate?
The IUPAC name of [3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate (CID 915964) is [3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate is CC(=O)Oc1cccc(/C=C2\Sc3ccccc3C2=O)c1.
What is the InChIKey of [3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate?
The InChIKey is QAWJHFJCZCUFOT-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H12O3S/c1-11(18)20-13-6-4-5-12(9-13)10-16-17(19)14-7-2-3-8-15(14)21-16/h2-10H,1H3/b16-10-.
What are the key properties of [3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate?
[3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate has a molecular weight of 296.35 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 915964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).