3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid

C14H13NO4S — CID 63338047

IUPAC3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESCc1ccc(NC(=O)COc2ccsc2C(=O)O)cc1
InChIInChI=1S/C14H13NO4S/c1-9-2-4-10(5-3-9)15-12(16)8-19-11-6-7-20-13(11)14(17)18/h2-7H,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyGXOMTUJUCVJPOI-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.77
Rot. Bonds5

About 3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid

3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid (PubChem CID 63338047) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
PubChem CID63338047
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESCc1ccc(NC(=O)COc2ccsc2C(=O)O)cc1
InChIInChI=1S/C14H13NO4S/c1-9-2-4-10(5-3-9)15-12(16)8-19-11-6-7-20-13(11)14(17)18/h2-7H,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyGXOMTUJUCVJPOI-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63338003
3-[2-(2,6-dichloroanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336577
3-[2-(3-cyanoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336183
3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336043
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
3-[2-(cyclopropylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63338308
3-[2-(2,5-dichloroanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336099
2-(2-methoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 675575
2-(2,4-dimethylphenoxy)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 17434847
3-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)thiophene-2-carboxamide
CID 20735470
2-(2,3-dichlorophenoxy)-N-(4-methylphenyl)acetamide
CID 2602907
2-(2-benzoylthiophen-3-yl)oxy-N-(2-methylphenyl)acetamide
CID 11703068

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid (CID 63338047) is 3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid is Cc1ccc(NC(=O)COc2ccsc2C(=O)O)cc1.
What is the InChIKey of 3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The InChIKey is GXOMTUJUCVJPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-9-2-4-10(5-3-9)15-12(16)8-19-11-6-7-20-13(11)14(17)18/h2-7H,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid?
3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylanilino)-2-oxoethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63338047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).