5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid

C14H11NO4S — CID 103566249

IUPAC5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCOc1cc(C#N)cc(OCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C14H11NO4S/c1-18-10-4-9(7-15)5-11(6-10)19-8-12-2-3-13(20-12)14(16)17/h2-6H,8H2,1H3,(H,16,17)
InChIKeyBHKWNACMMWLKLM-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.91
Rot. Bonds5

About 5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid

5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 103566249) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID103566249
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCOc1cc(C#N)cc(OCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C14H11NO4S/c1-18-10-4-9(7-15)5-11(6-10)19-8-12-2-3-13(20-12)14(16)17/h2-6H,8H2,1H3,(H,16,17)
InChIKeyBHKWNACMMWLKLM-UHFFFAOYSA-N
XLogP2.91
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile
CID 103566952
5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 63380398
5-[(3,5-dichlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63379886
5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620512
5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid
CID 83146121
5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63380284
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid
CID 106950943
5-[(3-iodophenoxy)methyl]thiophene-2-carboxylic acid
CID 63380041
5-[(3-fluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63380111
5-[(4-cyano-2-methoxyphenoxy)methyl]thiophene-2-carbohydrazide
CID 63575117
1-[5-[(3,5-dimethoxyphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107558294

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid (CID 103566249) is 5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid is COc1cc(C#N)cc(OCc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is BHKWNACMMWLKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c1-18-10-4-9(7-15)5-11(6-10)19-8-12-2-3-13(20-12)14(16)17/h2-6H,8H2,1H3,(H,16,17).
What are the key properties of 5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid?
5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103566249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).