6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

C20H21NO3S3 — CID 2821012

IUPAC6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)CCSc2sc(C#N)c3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C20H21NO3S3/c1-13-4-6-14(7-5-13)27(23,24)9-8-25-19-18-15(17(12-21)26-19)10-20(2,3)11-16(18)22/h4-7H,8-11H2,1-3H3
InChIKeyVVOJILZFRLOOLI-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.65
Rot. Bonds5

About 6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 2821012) has the molecular formula C20H21NO3S3 and a molecular weight of 419.59 g/mol. Its IUPAC name is 6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID2821012
Molecular FormulaC20H21NO3S3
Molecular Weight419.59 g/mol
Exact Mass419.07
IUPAC Name6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)CCSc2sc(C#N)c3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C20H21NO3S3/c1-13-4-6-14(7-5-13)27(23,24)9-8-25-19-18-15(17(12-21)26-19)10-20(2,3)11-16(18)22/h4-7H,8-11H2,1-3H3
InChIKeyVVOJILZFRLOOLI-UHFFFAOYSA-N
XLogP4.65
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (CID 2821012) is 6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is Cc1ccc(S(=O)(=O)CCSc2sc(C#N)c3c2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is VVOJILZFRLOOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S3/c1-13-4-6-14(7-5-13)27(23,24)9-8-25-19-18-15(17(12-21)26-19)10-20(2,3)11-16(18)22/h4-7H,8-11H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 419.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2821012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).