ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate

C10H13N3O2S — CID 104572229

IUPACethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1nc(CC)ns1
InChIInChI=1S/C10H13N3O2S/c1-4-7-12-8(16-13-7)10(3,6-11)9(14)15-5-2/h4-5H2,1-3H3
InChIKeyJEPYBSHAWXSYBE-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.44
Rot. Bonds4

About ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate

ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate (PubChem CID 104572229) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate
PubChem CID104572229
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Nameethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1nc(CC)ns1
InChIInChI=1S/C10H13N3O2S/c1-4-7-12-8(16-13-7)10(3,6-11)9(14)15-5-2/h4-5H2,1-3H3
InChIKeyJEPYBSHAWXSYBE-UHFFFAOYSA-N
XLogP1.44
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate?
The IUPAC name of ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate (CID 104572229) is ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate.
What is the SMILES notation for ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate?
The canonical SMILES for ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate is CCOC(=O)C(C)(C#N)c1nc(CC)ns1.
What is the InChIKey of ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate?
The InChIKey is JEPYBSHAWXSYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-4-7-12-8(16-13-7)10(3,6-11)9(14)15-5-2/h4-5H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate?
ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate has a molecular weight of 239.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanoate is sourced from PubChem (CID 104572229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).