2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid

C20H17NO4S — CID 28860626

IUPAC2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
SMILESCc1ccc(OCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C20H17NO4S/c1-13-7-9-15(10-8-13)25-12-18(22)21-19-16(20(23)24)11-17(26-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyKSKVFWUSIUIAIZ-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.44
Rot. Bonds6

About 2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid

2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid (PubChem CID 28860626) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
PubChem CID28860626
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
SMILESCc1ccc(OCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C20H17NO4S/c1-13-7-9-15(10-8-13)25-12-18(22)21-19-16(20(23)24)11-17(26-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyKSKVFWUSIUIAIZ-UHFFFAOYSA-N
XLogP4.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_G(2)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860630
2-[[2-(2-methoxyphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860628
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
4-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]benzoic acid
CID 100977124
3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2-carboxylic acid
CID 43356581
5-ethyl-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 28858997
2-[[2-(2-fluorophenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 63174643
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 28858761
2-[[2-(4-chlorophenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylic acid
CID 28858939
tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 46211002
ethyl 5-phenyl-2-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 35569915
methyl 2-[[2-(4-phenylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 59781241

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid (CID 28860626) is 2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid is Cc1ccc(OCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid?
The InChIKey is KSKVFWUSIUIAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-13-7-9-15(10-8-13)25-12-18(22)21-19-16(20(23)24)11-17(26-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid?
2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid has a molecular weight of 367.43 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 28860626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).