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

C22H24N4O5S — CID 16736269

IUPACdiethyl (Z,4E)-2-cyano-4-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-3-methylpent-2-enedioate
SMILESCCOC(=O)/C(C#N)=C(C)\C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(=O)OCC
InChIInChI=1S/C22H24N4O5S/c1-6-30-20(28)14(10-23)12(3)17(21(29)31-7-2)25-26-19-15(11-24)13-8-22(4,5)9-16(27)18(13)32-19/h26H,6-9H2,1-5H3/b14-12-,25-17+
InChIKeySXWQPKZYHCSZKN-PVBYZPKUSA-N
MW456.52 g/mol
LogP3.51
Rot. Bonds7

About 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

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 (PubChem CID 16736269) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl (Z,4E)-2-cyano-4-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-3-methylpent-2-enedioate
PubChem CID16736269
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Namediethyl (Z,4E)-2-cyano-4-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-3-methylpent-2-enedioate
SMILESCCOC(=O)/C(C#N)=C(C)\C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(=O)OCC
InChIInChI=1S/C22H24N4O5S/c1-6-30-20(28)14(10-23)12(3)17(21(29)31-7-2)25-26-19-15(11-24)13-8-22(4,5)9-16(27)18(13)32-19/h26H,6-9H2,1-5H3/b14-12-,25-17+
InChIKeySXWQPKZYHCSZKN-PVBYZPKUSA-N
XLogP3.51
TPSA141.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10501921
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
Ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate
CID 16737633
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
Ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 16738367

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(C#N)=C(C)\C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is SXWQPKZYHCSZKN-PVBYZPKUSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-6-30-20(28)14(10-23)12(3)17(21(29)31-7-2)25-26-19-15(11-24)13-8-22(4,5)9-16(27)18(13)32-19/h26H,6-9H2,1-5H3/b14-12-,25-17+.
What are the key properties of 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?
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 has a molecular weight of 456.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16736269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).