3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid

C13H10O5S — CID 23646661

IUPAC3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid
SMILESO=C(O)COc1c(-c2ccccc2)csc1C(=O)O
InChIInChI=1S/C13H10O5S/c14-10(15)6-18-11-9(7-19-12(11)13(16)17)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)(H,16,17)
InChIKeyDKNDCPXWJCHZJV-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.58
Rot. Bonds5

About 3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid

3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid (PubChem CID 23646661) has the molecular formula C13H10O5S and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid
PubChem CID23646661
Molecular FormulaC13H10O5S
Molecular Weight278.29 g/mol
Exact Mass278.02
IUPAC Name3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid
SMILESO=C(O)COc1c(-c2ccccc2)csc1C(=O)O
InChIInChI=1S/C13H10O5S/c14-10(15)6-18-11-9(7-19-12(11)13(16)17)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)(H,16,17)
InChIKeyDKNDCPXWJCHZJV-UHFFFAOYSA-N
XLogP2.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid
CID 9547958
4-Bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid
CID 9547959
2-(2-Thiophenecarboxy)benzoic acid
CID 65838
4-Bromo-3-(carboxymethoxy)-5-(3-hydroxyphenyl)thiophene-2-carboxylic acid
CID 17758917
Benzo[b]thieno[2,3-d]thiophene-2-carboxylic acid, 3-(carboxymethoxy)-
CID 11702273
4-Bromo-3-(carboxymethoxy)-5-(thiophen-3-yl)thiophene-2-carboxylic acid
CID 23646662
4-Bromo-3-(carboxymethoxy)-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 23646666
3-[(4-Methylbenzyl)oxy]-2-thiophenecarboxylic acid
CID 1482497
3-[(4-tert-butylphenyl)methoxy]thiophene-2-carboxylic Acid
CID 1483473
5-(3-Benzyloxyphenyl)-4-bromo-3-carboxymethoxythiophene-2-carboxylic acid
CID 17759778
3-(Carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 23646660
3-(Carboxymethoxy)-1-benzothiophene-2-carboxylic acid
CID 14952686

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid (CID 23646661) is 3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid is O=C(O)COc1c(-c2ccccc2)csc1C(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid?
The InChIKey is DKNDCPXWJCHZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5S/c14-10(15)6-18-11-9(7-19-12(11)13(16)17)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)(H,16,17).
What are the key properties of 3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid has a molecular weight of 278.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 23646661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).