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

C21H15N5O2S2 — CID 16738174

IUPAC2-(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
SMILESCC1(C)CC(=O)c2sc(-n3nc(C#N)c(=O)n(-c4ccccc4)c3=S)c(C#N)c2C1
InChIInChI=1S/C21H15N5O2S2/c1-21(2)8-13-14(10-22)19(30-17(13)16(27)9-21)26-20(29)25(12-6-4-3-5-7-12)18(28)15(11-23)24-26/h3-7H,8-9H2,1-2H3
InChIKeyGVRZPSOIEVYYON-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.71
Rot. Bonds2

About 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

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 (PubChem CID 16738174) has the molecular formula C21H15N5O2S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID16738174
Molecular FormulaC21H15N5O2S2
Molecular Weight433.52 g/mol
Exact Mass433.07
IUPAC Name2-(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
SMILESCC1(C)CC(=O)c2sc(-n3nc(C#N)c(=O)n(-c4ccccc4)c3=S)c(C#N)c2C1
InChIInChI=1S/C21H15N5O2S2/c1-21(2)8-13-14(10-22)19(30-17(13)16(27)9-21)26-20(29)25(12-6-4-3-5-7-12)18(28)15(11-23)24-26/h3-7H,8-9H2,1-2H3
InChIKeyGVRZPSOIEVYYON-UHFFFAOYSA-N
XLogP3.71
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
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-oxo-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-oxo-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-oxo-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile (CID 16738174) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)c2sc(-n3nc(C#N)c(=O)n(-c4ccccc4)c3=S)c(C#N)c2C1.
What is the InChIKey of 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?
The InChIKey is GVRZPSOIEVYYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S2/c1-21(2)8-13-14(10-22)19(30-17(13)16(27)9-21)26-20(29)25(12-6-4-3-5-7-12)18(28)15(11-23)24-26/h3-7H,8-9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 433.52 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 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-oxo-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 16738174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).