[phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate

C17H13NO2S — CID 86863212

IUPAC[phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccncc1)c1ccsc1
InChIInChI=1S/C17H13NO2S/c19-17(15-8-11-21-12-15)20-16(13-4-2-1-3-5-13)14-6-9-18-10-7-14/h1-12,16H
InChIKeyHLTYPEGUVMFWSJ-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.09
Rot. Bonds4

About [phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate

[phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate (PubChem CID 86863212) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is [phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate.

Molecular Properties

Compound Name[phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate
PubChem CID86863212
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name[phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccncc1)c1ccsc1
InChIInChI=1S/C17H13NO2S/c19-17(15-8-11-21-12-15)20-16(13-4-2-1-3-5-13)14-6-9-18-10-7-14/h1-12,16H
InChIKeyHLTYPEGUVMFWSJ-UHFFFAOYSA-N
XLogP4.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate?
The IUPAC name of [phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate (CID 86863212) is [phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate.
What is the SMILES notation for [phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate?
The canonical SMILES for [phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate is O=C(OC(c1ccccc1)c1ccncc1)c1ccsc1.
What is the InChIKey of [phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate?
The InChIKey is HLTYPEGUVMFWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c19-17(15-8-11-21-12-15)20-16(13-4-2-1-3-5-13)14-6-9-18-10-7-14/h1-12,16H.
What are the key properties of [phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate?
[phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(pyridin-4-yl)methyl] thiophene-3-carboxylate is sourced from PubChem (CID 86863212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).