[2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate

C14H14O5S — CID 175714349

IUPAC[2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate
SMILESCOc1cccc2c1C(=O)C(C(=O)COC(C)=O)CS2
InChIInChI=1S/C14H14O5S/c1-8(15)19-6-10(16)9-7-20-12-5-3-4-11(18-2)13(12)14(9)17/h3-5,9H,6-7H2,1-2H3
InChIKeyWQNMFRUNBJXSSO-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.73
Rot. Bonds4

About [2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate

[2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate (PubChem CID 175714349) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is [2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate
PubChem CID175714349
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name[2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate
SMILESCOc1cccc2c1C(=O)C(C(=O)COC(C)=O)CS2
InChIInChI=1S/C14H14O5S/c1-8(15)19-6-10(16)9-7-20-12-5-3-4-11(18-2)13(12)14(9)17/h3-5,9H,6-7H2,1-2H3
InChIKeyWQNMFRUNBJXSSO-UHFFFAOYSA-N
XLogP1.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] 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 [2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate (CID 175714349) is [2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate is COc1cccc2c1C(=O)C(C(=O)COC(C)=O)CS2.
What is the InChIKey of [2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate?
The InChIKey is WQNMFRUNBJXSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-8(15)19-6-10(16)9-7-20-12-5-3-4-11(18-2)13(12)14(9)17/h3-5,9H,6-7H2,1-2H3.
What are the key properties of [2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate?
[2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate has a molecular weight of 294.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 175714349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).