ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate

C9H13N3O2S — CID 1498997

IUPACethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1N1CCCC1
InChIInChI=1S/C9H13N3O2S/c1-2-14-9(13)7-8(15-11-10-7)12-5-3-4-6-12/h2-6H2,1H3
InChIKeyLQRWEAFUQHOWRK-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.32
Rot. Bonds3

About ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate

ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate (PubChem CID 1498997) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate
PubChem CID1498997
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Nameethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1N1CCCC1
InChIInChI=1S/C9H13N3O2S/c1-2-14-9(13)7-8(15-11-10-7)12-5-3-4-6-12/h2-6H2,1H3
InChIKeyLQRWEAFUQHOWRK-UHFFFAOYSA-N
XLogP1.32
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate (CID 1498997) is ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate is CCOC(=O)c1nnsc1N1CCCC1.
What is the InChIKey of ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate?
The InChIKey is LQRWEAFUQHOWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-2-14-9(13)7-8(15-11-10-7)12-5-3-4-6-12/h2-6H2,1H3.
What are the key properties of ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate?
ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate has a molecular weight of 227.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pyrrolidin-1-ylthiadiazole-4-carboxylate is sourced from PubChem (CID 1498997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).