methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate

C17H17NO2S — CID 57296524

IUPACmethyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=CCCCCC#N)cccc2s1
InChIInChI=1S/C17H17NO2S/c1-20-17(19)16-12-14-13(9-7-10-15(14)21-16)8-5-3-2-4-6-11-18/h5,7-10,12H,2-4,6H2,1H3
InChIKeyYAOKTKZQKWXPKD-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.79
Rot. Bonds6

About methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate

methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate (PubChem CID 57296524) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate
PubChem CID57296524
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Namemethyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=CCCCCC#N)cccc2s1
InChIInChI=1S/C17H17NO2S/c1-20-17(19)16-12-14-13(9-7-10-15(14)21-16)8-5-3-2-4-6-11-18/h5,7-10,12H,2-4,6H2,1H3
InChIKeyYAOKTKZQKWXPKD-UHFFFAOYSA-N
XLogP4.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate (CID 57296524) is methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(C=CCCCCC#N)cccc2s1.
What is the InChIKey of methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate?
The InChIKey is YAOKTKZQKWXPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-20-17(19)16-12-14-13(9-7-10-15(14)21-16)8-5-3-2-4-6-11-18/h5,7-10,12H,2-4,6H2,1H3.
What are the key properties of methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate?
methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 57296524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).