ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate

C12H13NO2S — CID 70967153

IUPACethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1C=C(c2ccncc2)SC1
InChIInChI=1S/C12H13NO2S/c1-2-15-12(14)10-7-11(16-8-10)9-3-5-13-6-4-9/h3-7,10H,2,8H2,1H3
InChIKeyLPSKCOUHIRGKFA-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.35
Rot. Bonds3

About ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate

ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate (PubChem CID 70967153) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate
PubChem CID70967153
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1C=C(c2ccncc2)SC1
InChIInChI=1S/C12H13NO2S/c1-2-15-12(14)10-7-11(16-8-10)9-3-5-13-6-4-9/h3-7,10H,2,8H2,1H3
InChIKeyLPSKCOUHIRGKFA-UHFFFAOYSA-N
XLogP2.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate?
The IUPAC name of ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate (CID 70967153) is ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate is CCOC(=O)C1C=C(c2ccncc2)SC1.
What is the InChIKey of ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate?
The InChIKey is LPSKCOUHIRGKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-15-12(14)10-7-11(16-8-10)9-3-5-13-6-4-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate?
ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 70967153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).