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

C22H17NOS2 — CID 2820200

IUPAC3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESN#Cc1sc(SCc2ccccc2)c2c1CC(c1ccccc1)CC2=O
InChIInChI=1S/C22H17NOS2/c23-13-20-18-11-17(16-9-5-2-6-10-16)12-19(24)21(18)22(26-20)25-14-15-7-3-1-4-8-15/h1-10,17H,11-12,14H2
InChIKeyOBPPNRZCYSIZAF-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.82
Rot. Bonds4

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

3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (PubChem CID 2820200) has the molecular formula C22H17NOS2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
PubChem CID2820200
Molecular FormulaC22H17NOS2
Molecular Weight375.52 g/mol
Exact Mass375.08
IUPAC Name3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
SMILESN#Cc1sc(SCc2ccccc2)c2c1CC(c1ccccc1)CC2=O
InChIInChI=1S/C22H17NOS2/c23-13-20-18-11-17(16-9-5-2-6-10-16)12-19(24)21(18)22(26-20)25-14-15-7-3-1-4-8-15/h1-10,17H,11-12,14H2
InChIKeyOBPPNRZCYSIZAF-UHFFFAOYSA-N
XLogP5.82
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820199
6,6-Dimethyl-3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11077523
2-[3-Oxo-3-thiophen-2-yl-1-(2,4,6-trimethyl-phenyl)-propyl]-malononitrile
CID 2826864
2-(3-Benzoyl-1-benzothiophen-2-yl)benzonitrile
CID 46228232
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
4-Methyl-5-(2-oxo-2-(2-thienyl)ethyl)-2-phenyl-6-thioxocyclohexa-1,3-dienecarb onitrile
CID 4019005
6-(4-methylphenyl)-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820211
(3-Benzoyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-phenylmethanone
CID 85847829
5-Acetyl-4-(4-fluorophenyl)-2-(4-fluorophenylthio)thiophene-3-carbonitrile
CID 60204538
Cyto5A8
CID 2820220
3-[(4-Chlorophenyl)methylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2820041

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile (CID 2820200) is 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is N#Cc1sc(SCc2ccccc2)c2c1CC(c1ccccc1)CC2=O.
What is the InChIKey of 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
The InChIKey is OBPPNRZCYSIZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NOS2/c23-13-20-18-11-17(16-9-5-2-6-10-16)12-19(24)21(18)22(26-20)25-14-15-7-3-1-4-8-15/h1-10,17H,11-12,14H2.
What are the key properties of 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile?
3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile has a molecular weight of 375.52 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2820200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).