3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile

C16H14N2OS — CID 80523478

IUPAC3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
SMILESN#CC(C(=O)c1cc2c(s1)CCCC2)c1cccnc1
InChIInChI=1S/C16H14N2OS/c17-9-13(12-5-3-7-18-10-12)16(19)15-8-11-4-1-2-6-14(11)20-15/h3,5,7-8,10,13H,1-2,4,6H2
InChIKeyYOGXQFGANHIRPI-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.51
Rot. Bonds3

About 3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile

3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile (PubChem CID 80523478) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile.

Molecular Properties

Compound Name3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
PubChem CID80523478
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
SMILESN#CC(C(=O)c1cc2c(s1)CCCC2)c1cccnc1
InChIInChI=1S/C16H14N2OS/c17-9-13(12-5-3-7-18-10-12)16(19)15-8-11-4-1-2-6-14(11)20-15/h3,5,7-8,10,13H,1-2,4,6H2
InChIKeyYOGXQFGANHIRPI-UHFFFAOYSA-N
XLogP3.51
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 43333780
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile
CID 43333811
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43156947
2-(4-chlorophenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 43334167
3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523817
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
CID 79169023
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile
CID 81260747
N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 1247581
(2R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 96996365
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 71888724
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyridin-3-yl)methanol
CID 114980045
3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile
CID 61312981

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile?
The IUPAC name of 3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile (CID 80523478) is 3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile.
What is the SMILES notation for 3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile?
The canonical SMILES for 3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile is N#CC(C(=O)c1cc2c(s1)CCCC2)c1cccnc1.
What is the InChIKey of 3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile?
The InChIKey is YOGXQFGANHIRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c17-9-13(12-5-3-7-18-10-12)16(19)15-8-11-4-1-2-6-14(11)20-15/h3,5,7-8,10,13H,1-2,4,6H2.
What are the key properties of 3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile?
3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile has a molecular weight of 282.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile is sourced from PubChem (CID 80523478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).