2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid

C13H10O4S — CID 121004062

IUPAC2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid
SMILESO=C(O)Cc1cc(-c2cccs2)ccc1C(=O)O
InChIInChI=1S/C13H10O4S/c14-12(15)7-9-6-8(11-2-1-5-18-11)3-4-10(9)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyBZHWIJJJLMAZAV-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.74
Rot. Bonds4

About 2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid

2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid (PubChem CID 121004062) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid
PubChem CID121004062
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid
SMILESO=C(O)Cc1cc(-c2cccs2)ccc1C(=O)O
InChIInChI=1S/C13H10O4S/c14-12(15)7-9-6-8(11-2-1-5-18-11)3-4-10(9)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyBZHWIJJJLMAZAV-UHFFFAOYSA-N
XLogP2.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-thiophen-2-ylbenzoic acid
CID 16768750
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
2-fluoro-5-thiophen-2-ylbenzoic acid
CID 16768898
2-methyl-5-thiophen-2-ylbenzoic acid
CID 65309680
2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 122562095
2-(5-thiophen-2-ylthiophen-2-yl)acetic acid
CID 70837097
4-oxo-6-thiophen-2-yl-1H-quinoline-3-carboxylic acid
CID 70686353
4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid
CID 150937146
2-chloro-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 53222494
4-fluoro-3-thiophen-2-ylbenzoic acid
CID 52984079
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
4-thiophen-2-ylbenzoyl chloride
CID 158319353

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid?
The IUPAC name of 2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid (CID 121004062) is 2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid.
What is the SMILES notation for 2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid?
The canonical SMILES for 2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid is O=C(O)Cc1cc(-c2cccs2)ccc1C(=O)O.
What is the InChIKey of 2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid?
The InChIKey is BZHWIJJJLMAZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c14-12(15)7-9-6-8(11-2-1-5-18-11)3-4-10(9)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17).
What are the key properties of 2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid?
2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid has a molecular weight of 262.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid is sourced from PubChem (CID 121004062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).