2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid

C14H13NO4S — CID 82894049

IUPAC2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
SMILESO=C(O)Cc1ccc(CNc2ccccc2C(=O)O)s1
InChIInChI=1S/C14H13NO4S/c16-13(17)7-9-5-6-10(20-9)8-15-12-4-2-1-3-11(12)14(18)19/h1-6,15H,7-8H2,(H,16,17)(H,18,19)
InChIKeyUBCOKVBVSNZEHM-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.69
Rot. Bonds6

About 2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid

2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid (PubChem CID 82894049) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
PubChem CID82894049
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
SMILESO=C(O)Cc1ccc(CNc2ccccc2C(=O)O)s1
InChIInChI=1S/C14H13NO4S/c16-13(17)7-9-5-6-10(20-9)8-15-12-4-2-1-3-11(12)14(18)19/h1-6,15H,7-8H2,(H,16,17)(H,18,19)
InChIKeyUBCOKVBVSNZEHM-UHFFFAOYSA-N
XLogP2.69
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82886705
2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894689
2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid
CID 82886738
2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894317
2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid
CID 107787381
2-[2-[(2-carbamoylanilino)methyl]phenyl]acetic acid
CID 81313237
2-[5-[[(6-fluoro-2-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
CID 116812779
methyl 2-[5-[(2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894694
2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid
CID 105057816
2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231705
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid?
The IUPAC name of 2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid (CID 82894049) is 2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid?
The canonical SMILES for 2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid is O=C(O)Cc1ccc(CNc2ccccc2C(=O)O)s1.
What is the InChIKey of 2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid?
The InChIKey is UBCOKVBVSNZEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c16-13(17)7-9-5-6-10(20-9)8-15-12-4-2-1-3-11(12)14(18)19/h1-6,15H,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid?
2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 82894049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).