ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate

C17H16O6S — CID 14198304

IUPACethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1c(OC)cc(=O)oc1C=O
InChIInChI=1S/C17H16O6S/c1-3-22-17(20)16(24-11-7-5-4-6-8-11)15-12(21-2)9-14(19)23-13(15)10-18/h4-10,16H,3H2,1-2H3
InChIKeyNCJCTZOXZUFXKQ-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.86
Rot. Bonds7

About ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate

ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate (PubChem CID 14198304) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate
PubChem CID14198304
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Nameethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1c(OC)cc(=O)oc1C=O
InChIInChI=1S/C17H16O6S/c1-3-22-17(20)16(24-11-7-5-4-6-8-11)15-12(21-2)9-14(19)23-13(15)10-18/h4-10,16H,3H2,1-2H3
InChIKeyNCJCTZOXZUFXKQ-UHFFFAOYSA-N
XLogP2.86
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate 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

6-Fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylic acid ethyl ester
CID 12586994
(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid
CID 10924793
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287
Ethyl 4-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642658
Ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642673
methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate
CID 56641002
2H-Pyran-5-acetic acid, 6-(bromomethyl)-4-methoxy-2-oxo-alpha-(phenylthio)-, ethyl ester
CID 572985
ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate
CID 14594793
diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate
CID 19901304
Diethyl 2-(1-phenylsulfanylbut-2-enylidene)butanedioate
CID 53686573
1-O-ethyl 6-O-methyl 5-oxo-2-phenylsulfanylhex-2-enedioate
CID 54288746
2-Hydroxy-5-phenylsulfanyl-hexa-2,4-dienedioic acid diethyl ester
CID 54365660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate (CID 14198304) is ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate is CCOC(=O)C(Sc1ccccc1)c1c(OC)cc(=O)oc1C=O.
What is the InChIKey of ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate?
The InChIKey is NCJCTZOXZUFXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6S/c1-3-22-17(20)16(24-11-7-5-4-6-8-11)15-12(21-2)9-14(19)23-13(15)10-18/h4-10,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate?
ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate has a molecular weight of 348.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate is sourced from PubChem (CID 14198304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).