ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate

C12H13NO3S2 — CID 139887537

IUPACethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c(SC)sc(C#N)c1C
InChIInChI=1S/C12H13NO3S2/c1-4-16-10(15)5-8(14)11-7(2)9(6-13)18-12(11)17-3/h4-5H2,1-3H3
InChIKeyISLXTGSJEGGHRL-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.79
Rot. Bonds5

About ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate

ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate (PubChem CID 139887537) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate
PubChem CID139887537
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Nameethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c(SC)sc(C#N)c1C
InChIInChI=1S/C12H13NO3S2/c1-4-16-10(15)5-8(14)11-7(2)9(6-13)18-12(11)17-3/h4-5H2,1-3H3
InChIKeyISLXTGSJEGGHRL-UHFFFAOYSA-N
XLogP2.79
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate (CID 139887537) is ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1c(SC)sc(C#N)c1C.
What is the InChIKey of ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate?
The InChIKey is ISLXTGSJEGGHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-4-16-10(15)5-8(14)11-7(2)9(6-13)18-12(11)17-3/h4-5H2,1-3H3.
What are the key properties of ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate?
ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate has a molecular weight of 283.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-cyano-4-methyl-2-methylsulfanylthiophen-3-yl)-3-oxopropanoate is sourced from PubChem (CID 139887537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).