2-[(thiophen-3-ylamino)methyl]benzoic acid

C12H11NO2S — CID 103255817

IUPAC2-[(thiophen-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1ccsc1
InChIInChI=1S/C12H11NO2S/c14-12(15)11-4-2-1-3-9(11)7-13-10-5-6-16-8-10/h1-6,8,13H,7H2,(H,14,15)
InChIKeyVMCMEXUNRXCQTM-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.06
Rot. Bonds4

About 2-[(thiophen-3-ylamino)methyl]benzoic acid

2-[(thiophen-3-ylamino)methyl]benzoic acid (PubChem CID 103255817) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-[(thiophen-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(thiophen-3-ylamino)methyl]benzoic acid
PubChem CID103255817
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-[(thiophen-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1ccsc1
InChIInChI=1S/C12H11NO2S/c14-12(15)11-4-2-1-3-9(11)7-13-10-5-6-16-8-10/h1-6,8,13H,7H2,(H,14,15)
InChIKeyVMCMEXUNRXCQTM-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(naphthalen-1-ylmethyl)thiophen-3-amine
CID 66351259
2-[(3-bromo-5-methylanilino)methyl]benzoic acid
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2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide
CID 166422175
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660
5-[(thiophen-3-ylamino)methyl]furan-2-carboxylic acid
CID 66350799
2-[(1,3-benzothiazol-6-ylamino)methyl]benzoic acid
CID 107805893
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252
2-(dihydroxyphosphanyloxymethyl)benzoic acid
CID 145267379
2-[methyl(thiophen-3-ylcarbamoyl)amino]benzoic acid
CID 66355662
2-methoxy-6-[(thiophen-3-ylamino)methyl]phenol
CID 66351207
2-amino-3-(thiophen-3-ylamino)benzoic acid
CID 115546471
N-[(2-chloro-3-fluorophenyl)methyl]thiophen-3-amine
CID 112652146

Frequently Asked Questions

What is the IUPAC name of 2-[(thiophen-3-ylamino)methyl]benzoic acid?
The IUPAC name of 2-[(thiophen-3-ylamino)methyl]benzoic acid (CID 103255817) is 2-[(thiophen-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(thiophen-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(thiophen-3-ylamino)methyl]benzoic acid is O=C(O)c1ccccc1CNc1ccsc1.
What is the InChIKey of 2-[(thiophen-3-ylamino)methyl]benzoic acid?
The InChIKey is VMCMEXUNRXCQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c14-12(15)11-4-2-1-3-9(11)7-13-10-5-6-16-8-10/h1-6,8,13H,7H2,(H,14,15).
What are the key properties of 2-[(thiophen-3-ylamino)methyl]benzoic acid?
2-[(thiophen-3-ylamino)methyl]benzoic acid has a molecular weight of 233.29 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(thiophen-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 103255817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).