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

C16H16N4O3S — CID 16735675

IUPACethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C16H16N4O3S/c1-4-23-15(22)11(8-18)19-20-14-10(7-17)9-5-16(2,3)6-12(21)13(9)24-14/h20H,4-6H2,1-3H3/b19-11+
InChIKeyBLVPPNNZQQGNMN-YBFXNURJSA-N
MW344.40 g/mol
LogP2.63
Rot. Bonds4

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

ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate (PubChem CID 16735675) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate
PubChem CID16735675
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Nameethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C16H16N4O3S/c1-4-23-15(22)11(8-18)19-20-14-10(7-17)9-5-16(2,3)6-12(21)13(9)24-14/h20H,4-6H2,1-3H3/b19-11+
InChIKeyBLVPPNNZQQGNMN-YBFXNURJSA-N
XLogP2.63
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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-[(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
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
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
Ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3-carboxylate
CID 16738173
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 ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate (CID 16735675) is ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate is CCOC(=O)/C(C#N)=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate?
The InChIKey is BLVPPNNZQQGNMN-YBFXNURJSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-4-23-15(22)11(8-18)19-20-14-10(7-17)9-5-16(2,3)6-12(21)13(9)24-14/h20H,4-6H2,1-3H3/b19-11+.
What are the key properties of ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate?
ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate has a molecular weight of 344.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate is sourced from PubChem (CID 16735675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).