5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid

C13H9NO3S — CID 106950943

IUPAC5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(C#N)cc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C13H9NO3S/c1-17-10-3-2-8(7-14)6-9(10)11-4-5-12(18-11)13(15)16/h2-6H,1H3,(H,15,16)
InChIKeyHEDOKUDXTWITEW-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.99
Rot. Bonds3

About 5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid

5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 106950943) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid
PubChem CID106950943
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(C#N)cc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C13H9NO3S/c1-17-10-3-2-8(7-14)6-9(10)11-4-5-12(18-11)13(15)16/h2-6H,1H3,(H,15,16)
InChIKeyHEDOKUDXTWITEW-UHFFFAOYSA-N
XLogP2.99
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
CID 107515777
5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 103566249
4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid
CID 155342269
5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 63380398
2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid
CID 106951147
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
4-methoxy-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzonitrile
CID 106951673
3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile
CID 106951013
3-(5-amino-1,3,4-thiadiazol-2-yl)-4-methoxybenzonitrile
CID 106951468
3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile
CID 106951430
5-(3-cyano-4-cyclobutyloxyphenyl)thiophene-2-carboxylic acid
CID 71194327
methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271358

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid (CID 106950943) is 5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid is COc1ccc(C#N)cc1-c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is HEDOKUDXTWITEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c1-17-10-3-2-8(7-14)6-9(10)11-4-5-12(18-11)13(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of 5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid?
5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 106950943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).