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

C19H17N5O2S — CID 16738175

IUPAC2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile
SMILESCC(=O)/C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(C)=C(C#N)C#N
InChIInChI=1S/C19H17N5O2S/c1-10(12(7-20)8-21)16(11(2)25)23-24-18-14(9-22)13-5-19(3,4)6-15(26)17(13)27-18/h24H,5-6H2,1-4H3/b23-16+
InChIKeyXIARIMCVXUCYSF-XQNSMLJCSA-N
MW379.45 g/mol
LogP3.50
Rot. Bonds4

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

2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile (PubChem CID 16738175) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile
PubChem CID16738175
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile
SMILESCC(=O)/C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(C)=C(C#N)C#N
InChIInChI=1S/C19H17N5O2S/c1-10(12(7-20)8-21)16(11(2)25)23-24-18-14(9-22)13-5-19(3,4)6-15(26)17(13)27-18/h24H,5-6H2,1-4H3/b23-16+
InChIKeyXIARIMCVXUCYSF-XQNSMLJCSA-N
XLogP3.50
TPSA129.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[(3-Cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]propanedinitrile
CID 16735182
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
6-Acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-methyl-3-oxopyridazine-4-carbonitrile
CID 16738171
4-Amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile
CID 16738172
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile?
The IUPAC name of 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) is 2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile is CC(=O)/C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(C)=C(C#N)C#N.
What is the InChIKey of 2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile?
The InChIKey is XIARIMCVXUCYSF-XQNSMLJCSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-10(12(7-20)8-21)16(11(2)25)23-24-18-14(9-22)13-5-19(3,4)6-15(26)17(13)27-18/h24H,5-6H2,1-4H3/b23-16+.
What are the key properties of 2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile?
2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile has a molecular weight of 379.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile is sourced from PubChem (CID 16738175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).