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

C16H13NO3S2 — CID 2820199

IUPAC3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCS(=O)(=O)c1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C16H13NO3S2/c1-22(19,20)16-15-12(14(9-17)21-16)7-11(8-13(15)18)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyXCRQNUSEZCAJHA-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.94
Rot. Bonds2

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

3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (PubChem CID 2820199) has the molecular formula C16H13NO3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
PubChem CID2820199
Molecular FormulaC16H13NO3S2
Molecular Weight331.42 g/mol
Exact Mass331.03
IUPAC Name3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESCS(=O)(=O)c1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C16H13NO3S2/c1-22(19,20)16-15-12(14(9-17)21-16)7-11(8-13(15)18)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyXCRQNUSEZCAJHA-UHFFFAOYSA-N
XLogP2.94
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820200
1-Acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
CID 2821018
3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820074
3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820190
6,6-Dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821012
6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820211
Cyto5A8
CID 2820220
3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820082
1-Cyano-6,6-dimethyl-3-methanesulphonyl-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one
CID 2820297
4-[2-(Dimethyl-lambda4-sulfanylidene)-2-(4-methylphenyl)sulfonylacetyl]benzonitrile
CID 162399458
5-Acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile
CID 2821338
6,6-Dimethyl-3-(methylsulfinyl)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile
CID 6710819

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (CID 2820199) is 3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is CS(=O)(=O)c1sc(C#N)c2c1C(=O)CC(c1ccccc1)C2.
What is the InChIKey of 3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The InChIKey is XCRQNUSEZCAJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S2/c1-22(19,20)16-15-12(14(9-17)21-16)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-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2820199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).