methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate

C19H13NO2S — CID 57038464

IUPACmethyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(C=Cc3ccc(C#N)cc3)ccc2s1
InChIInChI=1S/C19H13NO2S/c1-22-19(21)18-11-16-10-14(8-9-17(16)23-18)5-2-13-3-6-15(12-20)7-4-13/h2-11H,1H3
InChIKeyLLGDWMDAQAKPRS-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.73
Rot. Bonds3

About methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate

methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate (PubChem CID 57038464) has the molecular formula C19H13NO2S and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate
PubChem CID57038464
Molecular FormulaC19H13NO2S
Molecular Weight319.39 g/mol
Exact Mass319.07
IUPAC Namemethyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(C=Cc3ccc(C#N)cc3)ccc2s1
InChIInChI=1S/C19H13NO2S/c1-22-19(21)18-11-16-10-14(8-9-17(16)23-18)5-2-13-3-6-15(12-20)7-4-13/h2-11H,1H3
InChIKeyLLGDWMDAQAKPRS-UHFFFAOYSA-N
XLogP4.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate
CID 118424924
tert-butyl 5-formyl-1-benzothiophene-2-carboxylate
CID 168980989
methyl 6-formyl-1-benzothiophene-2-carboxylate
CID 22012604
methyl 5-phenyl-1-benzothiophene-2-carboxylate
CID 19007392
(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
CID 27989963
4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
methyl 5,6-difluoro-1-benzothiophene-2-carboxylate
CID 165347141
2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46806774
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
CID 8765861

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate (CID 57038464) is methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(C=Cc3ccc(C#N)cc3)ccc2s1.
What is the InChIKey of methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate?
The InChIKey is LLGDWMDAQAKPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2S/c1-22-19(21)18-11-16-10-14(8-9-17(16)23-18)5-2-13-3-6-15(12-20)7-4-13/h2-11H,1H3.
What are the key properties of methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate?
methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 57038464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).