2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile

C21H16N6OS2 — CID 16735178

IUPAC2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile
SMILES[H]/N=c1\c(C#N)nn(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(=S)n1-c1ccccc1
InChIInChI=1S/C21H16N6OS2/c1-21(2)8-13-14(10-22)19(30-17(13)16(28)9-21)27-20(29)26(12-6-4-3-5-7-12)18(24)15(11-23)25-27/h3-7,24H,8-9H2,1-2H3/b24-18+
InChIKeyJLUALORKYSWOKO-HKOYGPOVSA-N
MW432.53 g/mol
LogP3.83
Rot. Bonds2

About 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile

2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile (PubChem CID 16735178) has the molecular formula C21H16N6OS2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile
PubChem CID16735178
Molecular FormulaC21H16N6OS2
Molecular Weight432.53 g/mol
Exact Mass432.08
IUPAC Name2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile
SMILES[H]/N=c1\c(C#N)nn(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(=S)n1-c1ccccc1
InChIInChI=1S/C21H16N6OS2/c1-21(2)8-13-14(10-22)19(30-17(13)16(28)9-21)27-20(29)26(12-6-4-3-5-7-12)18(24)15(11-23)25-27/h3-7,24H,8-9H2,1-2H3/b24-18+
InChIKeyJLUALORKYSWOKO-HKOYGPOVSA-N
XLogP3.83
TPSA111.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-(4-amino-5-benzoyl-3-cyanothiophen-2-yl)-5-imino-2,4-diphenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxamide
CID 129886037
2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 11249070
(5E)-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-2-imino-4-methyl-6-oxopyridine-3-carbonitrile
CID 11613406
2-(3-Cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-oxo-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile
CID 16738174
4-Amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3,5-dicarbonitrile
CID 16738366
6-Acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile
CID 16738371
2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
CID 135424701

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile (CID 16735178) is 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile is [H]/N=c1\c(C#N)nn(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(=S)n1-c1ccccc1.
What is the InChIKey of 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile?
The InChIKey is JLUALORKYSWOKO-HKOYGPOVSA-N. The full InChI is InChI=1S/C21H16N6OS2/c1-21(2)8-13-14(10-22)19(30-17(13)16(28)9-21)27-20(29)26(12-6-4-3-5-7-12)18(24)15(11-23)25-27/h3-7,24H,8-9H2,1-2H3/b24-18+.
What are the key properties of 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile?
2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile has a molecular weight of 432.53 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 16735178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).