[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate

C18H12N2O4S — CID 177250850

IUPAC[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate
SMILESC/C(=N\OC(=O)c1ccc(C#N)cc1)C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H12N2O4S/c1-12(16-11-25(22,23)17-5-3-2-4-15(16)17)20-24-18(21)14-8-6-13(10-19)7-9-14/h2-9,11H,1H3/b20-12+
InChIKeyUQCGUNLEPYVOKM-UDWIEESQSA-N
MW352.37 g/mol
LogP2.92
Rot. Bonds3

About [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate

[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate (PubChem CID 177250850) has the molecular formula C18H12N2O4S and a molecular weight of 352.37 g/mol. Its IUPAC name is [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate.

Molecular Properties

Compound Name[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate
PubChem CID177250850
Molecular FormulaC18H12N2O4S
Molecular Weight352.37 g/mol
Exact Mass352.05
IUPAC Name[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate
SMILESC/C(=N\OC(=O)c1ccc(C#N)cc1)C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H12N2O4S/c1-12(16-11-25(22,23)17-5-3-2-4-15(16)17)20-24-18(21)14-8-6-13(10-19)7-9-14/h2-9,11H,1H3/b20-12+
InChIKeyUQCGUNLEPYVOKM-UDWIEESQSA-N
XLogP2.92
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate
CID 177250854
bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate
CID 176770977
carbamoyl 4-cyanobenzoate
CID 174813888
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
[[cyano(phenyl)methylidene]amino] benzoate
CID 73037880
N-(1-aminoethylidene)-4-cyanobenzamide
CID 130019001
[(E)-1-(2-hydroxyphenyl)ethylideneamino] 4-chlorobenzoate
CID 135520583
4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
CID 46566994
4-[2-oxo-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile
CID 2374488
[(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate
CID 126609895

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate?
The IUPAC name of [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate (CID 177250850) is [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate.
What is the SMILES notation for [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate?
The canonical SMILES for [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate is C/C(=N\OC(=O)c1ccc(C#N)cc1)C1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate?
The InChIKey is UQCGUNLEPYVOKM-UDWIEESQSA-N. The full InChI is InChI=1S/C18H12N2O4S/c1-12(16-11-25(22,23)17-5-3-2-4-15(16)17)20-24-18(21)14-8-6-13(10-19)7-9-14/h2-9,11H,1H3/b20-12+.
What are the key properties of [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate?
[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate has a molecular weight of 352.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate is sourced from PubChem (CID 177250850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).