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

C17H15NOS — CID 43333780

IUPAC3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
SMILESN#CC(C(=O)c1cc2c(s1)CCCC2)c1ccccc1
InChIInChI=1S/C17H15NOS/c18-11-14(12-6-2-1-3-7-12)17(19)16-10-13-8-4-5-9-15(13)20-16/h1-3,6-7,10,14H,4-5,8-9H2
InChIKeyJSJHNCQLYRBJFV-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.12
Rot. Bonds3

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

3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile (PubChem CID 43333780) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile.

Molecular Properties

Compound Name3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
PubChem CID43333780
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
SMILESN#CC(C(=O)c1cc2c(s1)CCCC2)c1ccccc1
InChIInChI=1S/C17H15NOS/c18-11-14(12-6-2-1-3-7-12)17(19)16-10-13-8-4-5-9-15(13)20-16/h1-3,6-7,10,14H,4-5,8-9H2
InChIKeyJSJHNCQLYRBJFV-UHFFFAOYSA-N
XLogP4.12
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 80523478
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile
CID 81260747
2-(4-chlorophenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 43334167
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
CID 79169023
N-[cyano(phenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 60659268
3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile
CID 61312981
N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114300255
N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119050725
(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

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile?
The IUPAC name of 3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile (CID 43333780) is 3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile.
What is the SMILES notation for 3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile?
The canonical SMILES for 3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile is N#CC(C(=O)c1cc2c(s1)CCCC2)c1ccccc1.
What is the InChIKey of 3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile?
The InChIKey is JSJHNCQLYRBJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS/c18-11-14(12-6-2-1-3-7-12)17(19)16-10-13-8-4-5-9-15(13)20-16/h1-3,6-7,10,14H,4-5,8-9H2.
What are the key properties of 3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile?
3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile has a molecular weight of 281.38 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile is sourced from PubChem (CID 43333780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).