ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate

C11H12O3S2 — CID 19010419

IUPACethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate
SMILESCCOC(=O)CC1CC(=O)c2ccsc2S1
InChIInChI=1S/C11H12O3S2/c1-2-14-10(13)6-7-5-9(12)8-3-4-15-11(8)16-7/h3-4,7H,2,5-6H2,1H3
InChIKeyKFFMDBNHGFJZFI-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.75
Rot. Bonds3

About ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate

ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate (PubChem CID 19010419) has the molecular formula C11H12O3S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate
PubChem CID19010419
Molecular FormulaC11H12O3S2
Molecular Weight256.35 g/mol
Exact Mass256.02
IUPAC Nameethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate
SMILESCCOC(=O)CC1CC(=O)c2ccsc2S1
InChIInChI=1S/C11H12O3S2/c1-2-14-10(13)6-7-5-9(12)8-3-4-15-11(8)16-7/h3-4,7H,2,5-6H2,1H3
InChIKeyKFFMDBNHGFJZFI-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)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 ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate?
The IUPAC name of ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate (CID 19010419) is ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate.
What is the SMILES notation for ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate?
The canonical SMILES for ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate is CCOC(=O)CC1CC(=O)c2ccsc2S1.
What is the InChIKey of ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate?
The InChIKey is KFFMDBNHGFJZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S2/c1-2-14-10(13)6-7-5-9(12)8-3-4-15-11(8)16-7/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate?
ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate has a molecular weight of 256.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)acetate is sourced from PubChem (CID 19010419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).