ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate

C13H15NO4S — CID 143568337

IUPACethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)CC1C(=O)N(S)C=CC1c1ccco1
InChIInChI=1S/C13H15NO4S/c1-2-17-12(15)8-10-9(11-4-3-7-18-11)5-6-14(19)13(10)16/h3-7,9-10,19H,2,8H2,1H3
InChIKeyANKBKLIBFHHPHO-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate

ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate (PubChem CID 143568337) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate
PubChem CID143568337
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Nameethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate
SMILESCCOC(=O)CC1C(=O)N(S)C=CC1c1ccco1
InChIInChI=1S/C13H15NO4S/c1-2-17-12(15)8-10-9(11-4-3-7-18-11)5-6-14(19)13(10)16/h3-7,9-10,19H,2,8H2,1H3
InChIKeyANKBKLIBFHHPHO-UHFFFAOYSA-N
XLogP2.13
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-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

Related Compounds

ethyl 2-[4-(furan-2-yl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 69415553
(3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid
CID 59445856
ethyl 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 102287686
ethyl 2-[(3S,4R)-1-benzyl-4-(2-bromophenyl)-2-oxo-3,4-dihydropyridin-3-yl]acetate
CID 102287685
(3S,4S)-4-(4-acetylphenyl)-3-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid
CID 59445895
ethyl 5-[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]pentanoate
CID 97215479
ethyl 3-(furan-2-yl)-2-methyloxirane-2-carboxylate
CID 13177121
ethyl 6-[(2-cyclohexylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606970
ethyl 2-(4-hydroxy-2-oxo-1-propyl-3,4-dihydroquinolin-3-yl)acetate
CID 91505514
ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400332
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate (CID 143568337) is ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate is CCOC(=O)CC1C(=O)N(S)C=CC1c1ccco1.
What is the InChIKey of ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate?
The InChIKey is ANKBKLIBFHHPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-17-12(15)8-10-9(11-4-3-7-18-11)5-6-14(19)13(10)16/h3-7,9-10,19H,2,8H2,1H3.
What are the key properties of ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate?
ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate has a molecular weight of 281.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(furan-2-yl)-2-oxo-1-sulfanyl-3,4-dihydropyridin-3-yl]acetate is sourced from PubChem (CID 143568337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).