2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile

C14H11N5OS — CID 16735182

IUPAC2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile
SMILESCC1(C)CC(=O)c2sc(NN=C(C#N)C#N)c(C#N)c2C1
InChIInChI=1S/C14H11N5OS/c1-14(2)3-9-10(7-17)13(19-18-8(5-15)6-16)21-12(9)11(20)4-14/h19H,3-4H2,1-2H3
InChIKeyBKHWYLLXQWGNRE-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.59
Rot. Bonds2

About 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile

2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile (PubChem CID 16735182) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile
PubChem CID16735182
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile
SMILESCC1(C)CC(=O)c2sc(NN=C(C#N)C#N)c(C#N)c2C1
InChIInChI=1S/C14H11N5OS/c1-14(2)3-9-10(7-17)13(19-18-8(5-15)6-16)21-12(9)11(20)4-14/h19H,3-4H2,1-2H3
InChIKeyBKHWYLLXQWGNRE-UHFFFAOYSA-N
XLogP2.59
TPSA112.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile with MolForge

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Related Compounds

2-Amino-4,5,6,7-tetrahydro-5,5-dimethyl-7-oxobenzo[b]thiophene-3-carbonitrile
CID 4147664
2-Amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 13667340
2-amino-4-oxo-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 119085482
2-amino-7-oxo-5-propyl-5,6-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 172329824
ethyl (Z,4E)-2-cyano-4-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-3-methyl-5-oxohex-2-enoate
CID 16735403
ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate
CID 16735675
diethyl (Z,4E)-2-cyano-4-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-3-methylpent-2-enedioate
CID 16736269
4-Amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile
CID 16738172
2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile
CID 16738175
ethyl (2E)-4,4-dicyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-3-methylbut-3-enoate
CID 16738176
5,5-Dimethyl-2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
CID 135611121

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile (CID 16735182) is 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile is CC1(C)CC(=O)c2sc(NN=C(C#N)C#N)c(C#N)c2C1.
What is the InChIKey of 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile?
The InChIKey is BKHWYLLXQWGNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c1-14(2)3-9-10(7-17)13(19-18-8(5-15)6-16)21-12(9)11(20)4-14/h19H,3-4H2,1-2H3.
What are the key properties of 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile?
2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile has a molecular weight of 297.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 16735182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).