ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate

C13H10ClFO4S — CID 168854602

IUPACethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CSc2c(ccc(Cl)c2F)C1=O
InChIInChI=1S/C13H10ClFO4S/c1-2-19-13(18)11(17)7-5-20-12-6(10(7)16)3-4-8(14)9(12)15/h3-4,7H,2,5H2,1H3
InChIKeyDHICPCNCAQHLPC-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.52
Rot. Bonds3

About ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate

ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate (PubChem CID 168854602) has the molecular formula C13H10ClFO4S and a molecular weight of 316.74 g/mol. Its IUPAC name is ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate
PubChem CID168854602
Molecular FormulaC13H10ClFO4S
Molecular Weight316.74 g/mol
Exact Mass316.00
IUPAC Nameethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CSc2c(ccc(Cl)c2F)C1=O
InChIInChI=1S/C13H10ClFO4S/c1-2-19-13(18)11(17)7-5-20-12-6(10(7)16)3-4-8(14)9(12)15/h3-4,7H,2,5H2,1H3
InChIKeyDHICPCNCAQHLPC-UHFFFAOYSA-N
XLogP2.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
CID 67304517
ethyl 2-(7-fluoro-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate
CID 66580903
ethyl 2-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)-2-oxoacetate
CID 67529416
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate
CID 59558356
ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
CID 82246299
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate
CID 69163179
ethyl 2-(4-chloro-3-fluoro-2-methylphenyl)acetate
CID 171030020
ethyl 2-(2-methyl-6-oxo-4,5-dihydrocyclopenta[b]thiophen-5-yl)-2-oxoacetate
CID 67529431
ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate
CID 59238369
ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
CID 104539610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate (CID 168854602) is ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate is CCOC(=O)C(=O)C1CSc2c(ccc(Cl)c2F)C1=O.
What is the InChIKey of ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate?
The InChIKey is DHICPCNCAQHLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO4S/c1-2-19-13(18)11(17)7-5-20-12-6(10(7)16)3-4-8(14)9(12)15/h3-4,7H,2,5H2,1H3.
What are the key properties of ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate?
ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate has a molecular weight of 316.74 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-chloro-8-fluoro-4-oxo-2,3-dihydrothiochromen-3-yl)-2-oxoacetate is sourced from PubChem (CID 168854602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).