(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate

C17H11NO3S — CID 27989963

IUPAC(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C17H11NO3S/c1-20-14-8-11(10-18)6-7-13(14)21-17(19)16-9-12-4-2-3-5-15(12)22-16/h2-9H,1H3
InChIKeyUJKXVGJJTJJHID-UHFFFAOYSA-N
MW309.35 g/mol
LogP4.00
Rot. Bonds3

About (4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate

(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate (PubChem CID 27989963) has the molecular formula C17H11NO3S and a molecular weight of 309.35 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
PubChem CID27989963
Molecular FormulaC17H11NO3S
Molecular Weight309.35 g/mol
Exact Mass309.05
IUPAC Name(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C17H11NO3S/c1-20-14-8-11(10-18)6-7-13(14)21-17(19)16-9-12-4-2-3-5-15(12)22-16/h2-9H,1H3
InChIKeyUJKXVGJJTJJHID-UHFFFAOYSA-N
XLogP4.00
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate
CID 27845824
(4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 28541963
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
CID 26892156
N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 39859920
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
1-benzothiophen-2-yl-(2-methoxy-5-methylphenyl)methanone
CID 61406778
(4-cyano-2-methoxyphenyl) 2-(furan-2-yl)-1,3-thiazole-4-carboxylate
CID 36766660
(4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate
CID 35354720
(4-cyano-2-methoxyphenyl) 2H-chromene-3-carboxylate
CID 34055358
(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27674976
methyl 5-[2-(4-cyanophenyl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57038464

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate (CID 27989963) is (4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate is COc1cc(C#N)ccc1OC(=O)c1cc2ccccc2s1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate?
The InChIKey is UJKXVGJJTJJHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3S/c1-20-14-8-11(10-18)6-7-13(14)21-17(19)16-9-12-4-2-3-5-15(12)22-16/h2-9H,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate?
(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 27989963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).