3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile

C16H13NOS2 — CID 2820190

IUPAC3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C16H13NOS2/c1-19-16-15-12(14(9-17)20-16)7-11(8-13(15)18)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyRGBISZMFDCTTAS-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.25
Rot. Bonds2

About 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile

3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (PubChem CID 2820190) has the molecular formula C16H13NOS2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
PubChem CID2820190
Molecular FormulaC16H13NOS2
Molecular Weight299.42 g/mol
Exact Mass299.04
IUPAC Name3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCSc1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C16H13NOS2/c1-19-16-15-12(14(9-17)20-16)7-11(8-13(15)18)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyRGBISZMFDCTTAS-UHFFFAOYSA-N
XLogP4.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,9-Dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile
CID 14297893
2-[4-(Tert-butyl)benzoyl]-3-(2-thienyl)acrylonitrile
CID 5715389
3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820199
2-[1-(2-Methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile
CID 3723106
4,9-Dioxobenzo[f][1]benzothiole-2-carbonitrile
CID 137633014
6,6-Dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo(c)thiophene-1-carbonitrile
CID 2778753
6,6-Dimethyl-3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11077523
3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820200
2-[3-Oxo-3-thiophen-2-yl-1-(2,4,6-trimethyl-phenyl)-propyl]-malononitrile
CID 2826864
3,3-Bis(methylsulfanyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
CID 2740339
6,6-Dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821012
4-Methyl-5-(2-oxo-2-(2-thienyl)ethyl)-2-phenyl-6-thioxocyclohexa-1,3-dienecarb onitrile
CID 4019005

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (CID 2820190) is 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is CSc1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2.
What is the InChIKey of 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The InChIKey is RGBISZMFDCTTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS2/c1-19-16-15-12(14(9-17)20-16)7-11(8-13(15)18)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile has a molecular weight of 299.42 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2820190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).