(2-cyanophenyl) 1-benzothiophene-2-carboxylate

C16H9NO2S — CID 9108672

IUPAC(2-cyanophenyl) 1-benzothiophene-2-carboxylate
SMILESN#Cc1ccccc1OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H9NO2S/c17-10-12-6-1-3-7-13(12)19-16(18)15-9-11-5-2-4-8-14(11)20-15/h1-9H
InChIKeyYQNRVTYNGPUTOO-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.99
Rot. Bonds2

About (2-cyanophenyl) 1-benzothiophene-2-carboxylate

(2-cyanophenyl) 1-benzothiophene-2-carboxylate (PubChem CID 9108672) has the molecular formula C16H9NO2S and a molecular weight of 279.32 g/mol. Its IUPAC name is (2-cyanophenyl) 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl) 1-benzothiophene-2-carboxylate
PubChem CID9108672
Molecular FormulaC16H9NO2S
Molecular Weight279.32 g/mol
Exact Mass279.04
IUPAC Name(2-cyanophenyl) 1-benzothiophene-2-carboxylate
SMILESN#Cc1ccccc1OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H9NO2S/c17-10-12-6-1-3-7-13(12)19-16(18)15-9-11-5-2-4-8-14(11)20-15/h1-9H
InChIKeyYQNRVTYNGPUTOO-UHFFFAOYSA-N
XLogP3.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
CID 27989963
(2-carbamoylphenyl) 1-benzothiophene-2-carboxylate
CID 139568447
(2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate
CID 27845824
(2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate
CID 175324340
(2-cyanophenyl) 4-fluorobenzoate
CID 7934940
bis(1-benzothiophen-2-yl)methanone
CID 5330534
N-(2-cyano-4-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 79954172
(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate
CID 9455300
(4-acetamidophenyl) 1-benzothiophene-2-carboxylate
CID 27845456
2-oxothiochromene-3-carbonitrile
CID 102371512
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide
CID 60966657

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 1-benzothiophene-2-carboxylate?
The IUPAC name of (2-cyanophenyl) 1-benzothiophene-2-carboxylate (CID 9108672) is (2-cyanophenyl) 1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-cyanophenyl) 1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-cyanophenyl) 1-benzothiophene-2-carboxylate is N#Cc1ccccc1OC(=O)c1cc2ccccc2s1.
What is the InChIKey of (2-cyanophenyl) 1-benzothiophene-2-carboxylate?
The InChIKey is YQNRVTYNGPUTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO2S/c17-10-12-6-1-3-7-13(12)19-16(18)15-9-11-5-2-4-8-14(11)20-15/h1-9H.
What are the key properties of (2-cyanophenyl) 1-benzothiophene-2-carboxylate?
(2-cyanophenyl) 1-benzothiophene-2-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9108672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).