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

C21H22N4O4S — CID 16735403

IUPACethyl (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
SMILESCCOC(=O)/C(C#N)=C(C)\C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(C)=O
InChIInChI=1S/C21H22N4O4S/c1-6-29-20(28)14(9-22)11(2)17(12(3)26)24-25-19-15(10-23)13-7-21(4,5)8-16(27)18(13)30-19/h25H,6-8H2,1-5H3/b14-11-,24-17+
InChIKeyLANBURVXWHHZFI-SZCBAIQASA-N
MW426.50 g/mol
LogP3.53
Rot. Bonds6

About 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

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 (PubChem CID 16735403) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID16735403
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Nameethyl (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
SMILESCCOC(=O)/C(C#N)=C(C)\C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(C)=O
InChIInChI=1S/C21H22N4O4S/c1-6-29-20(28)14(9-22)11(2)17(12(3)26)24-25-19-15(10-23)13-7-21(4,5)8-16(27)18(13)30-19/h25H,6-8H2,1-5H3/b14-11-,24-17+
InChIKeyLANBURVXWHHZFI-SZCBAIQASA-N
XLogP3.53
TPSA132.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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 (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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(C#N)=C(C)\C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(C)=O.
What is the InChIKey of 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?
The InChIKey is LANBURVXWHHZFI-SZCBAIQASA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-6-29-20(28)14(9-22)11(2)17(12(3)26)24-25-19-15(10-23)13-7-21(4,5)8-16(27)18(13)30-19/h25H,6-8H2,1-5H3/b14-11-,24-17+.
What are the key properties of 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?
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 has a molecular weight of 426.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16735403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).