3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile

C13H10N2O2S — CID 79478763

IUPAC3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCOc1csc(C(=O)C(C#N)c2ccccn2)c1
InChIInChI=1S/C13H10N2O2S/c1-17-9-6-12(18-8-9)13(16)10(7-14)11-4-2-3-5-15-11/h2-6,8,10H,1H3
InChIKeyHECABWKKJBSEPJ-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.64
Rot. Bonds4

About 3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile

3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 79478763) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID79478763
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCOc1csc(C(=O)C(C#N)c2ccccn2)c1
InChIInChI=1S/C13H10N2O2S/c1-17-9-6-12(18-8-9)13(16)10(7-14)11-4-2-3-5-15-11/h2-6,8,10H,1H3
InChIKeyHECABWKKJBSEPJ-UHFFFAOYSA-N
XLogP2.64
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyphenyl)-3-(4-methoxythiophen-2-yl)-3-oxopropanenitrile
CID 81122331
methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
CID 3528141
3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
(2S)-3-oxo-3-(3-phenoxyphenyl)-2-pyridin-2-ylpropanenitrile
CID 40647060
(2R)-3-(4-methoxy-3-phenylphenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94409297
N-[cyano(phenyl)methyl]-4-methoxythiophene-2-carboxamide
CID 79464717
(2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94217571
3-(2,4-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 71628511
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
(2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94809597
(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 2321213
3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 84593922

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile (CID 79478763) is 3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile is COc1csc(C(=O)C(C#N)c2ccccn2)c1.
What is the InChIKey of 3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is HECABWKKJBSEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-17-9-6-12(18-8-9)13(16)10(7-14)11-4-2-3-5-15-11/h2-6,8,10H,1H3.
What are the key properties of 3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 258.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 79478763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).