5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid

C15H13NO4S — CID 63380398

IUPAC5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCCOc1cc(C#N)ccc1OCc1ccc(C(=O)O)s1
InChIInChI=1S/C15H13NO4S/c1-2-19-13-7-10(8-16)3-5-12(13)20-9-11-4-6-14(21-11)15(17)18/h3-7H,2,9H2,1H3,(H,17,18)
InChIKeyWOCYFWBDHOFVIM-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.30
Rot. Bonds6

About 5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid

5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 63380398) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID63380398
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCCOc1cc(C#N)ccc1OCc1ccc(C(=O)O)s1
InChIInChI=1S/C15H13NO4S/c1-2-19-13-7-10(8-16)3-5-12(13)20-9-11-4-6-14(21-11)15(17)18/h3-7H,2,9H2,1H3,(H,17,18)
InChIKeyWOCYFWBDHOFVIM-UHFFFAOYSA-N
XLogP3.30
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-cyano-2-methoxyphenoxy)methyl]thiophene-2-carbohydrazide
CID 63575117
5-cyano-2-ethoxybenzoic acid
CID 51712745
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
5-[(4-carbamoyl-2-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 63379921
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid
CID 107283141
N'-[2-(4-cyano-2-ethoxyphenoxy)acetyl]benzohydrazide
CID 27006212
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid (CID 63380398) is 5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid is CCOc1cc(C#N)ccc1OCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is WOCYFWBDHOFVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-2-19-13-7-10(8-16)3-5-12(13)20-9-11-4-6-14(21-11)15(17)18/h3-7H,2,9H2,1H3,(H,17,18).
What are the key properties of 5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid?
5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63380398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).