ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate

C11H13NO3S — CID 169291384

IUPACethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccnc(SC)c1
InChIInChI=1S/C11H13NO3S/c1-3-15-11(14)7-9(13)8-4-5-12-10(6-8)16-2/h4-6H,3,7H2,1-2H3
InChIKeyKUXBDLZJPVSLRZ-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.94
Rot. Bonds5

About ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate

ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate (PubChem CID 169291384) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate
PubChem CID169291384
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Nameethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccnc(SC)c1
InChIInChI=1S/C11H13NO3S/c1-3-15-11(14)7-9(13)8-4-5-12-10(6-8)16-2/h4-6H,3,7H2,1-2H3
InChIKeyKUXBDLZJPVSLRZ-UHFFFAOYSA-N
XLogP1.94
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate
CID 171546919
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
CID 53404617
N-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide
CID 126562476
ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
CID 70925636
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
CID 6332799
CID 6332799
ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
CID 163297942
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate (CID 169291384) is ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccnc(SC)c1.
What is the InChIKey of ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate?
The InChIKey is KUXBDLZJPVSLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-3-15-11(14)7-9(13)8-4-5-12-10(6-8)16-2/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate?
ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate has a molecular weight of 239.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 169291384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).