4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid

C12H11NO2S — CID 171198152

IUPAC4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid
SMILESN[C@@H](c1ccc(C(=O)O)cc1)c1ccsc1
InChIInChI=1S/C12H11NO2S/c13-11(10-5-6-16-7-10)8-1-3-9(4-2-8)12(14)15/h1-7,11H,13H2,(H,14,15)/t11-/m0/s1
InChIKeyVMNRIHJGHOKFBS-NSHDSACASA-N
MW233.29 g/mol
LogP2.49
Rot. Bonds3

About 4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid

4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid (PubChem CID 171198152) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid
PubChem CID171198152
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid
SMILESN[C@@H](c1ccc(C(=O)O)cc1)c1ccsc1
InChIInChI=1S/C12H11NO2S/c13-11(10-5-6-16-7-10)8-1-3-9(4-2-8)12(14)15/h1-7,11H,13H2,(H,14,15)/t11-/m0/s1
InChIKeyVMNRIHJGHOKFBS-NSHDSACASA-N
XLogP2.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-thiophen-3-ylmethanamine
CID 43463924
4-[amino-(4-bromophenyl)methyl]benzoic acid
CID 116938745
[4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride
CID 171229424
benzoic acid;diphenylmethanamine
CID 3075109
(S)-(4-ethylphenyl)-thiophen-3-ylmethanamine
CID 171211233
3-amino-2,3-di(thiophen-3-yl)propanoic acid
CID 170871482
(R)-[4-(difluoromethoxy)phenyl]-thiophen-3-ylmethanamine
CID 171225773
(R)-(4-ethoxyphenyl)-thiophen-3-ylmethanamine
CID 93053796
4-[(S)-amino(thiophen-3-yl)methyl]-2-fluorophenol
CID 171198764
[4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate
CID 171233745
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
(R)-(3,4-difluorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171229652

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid (CID 171198152) is 4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid is N[C@@H](c1ccc(C(=O)O)cc1)c1ccsc1.
What is the InChIKey of 4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid?
The InChIKey is VMNRIHJGHOKFBS-NSHDSACASA-N. The full InChI is InChI=1S/C12H11NO2S/c13-11(10-5-6-16-7-10)8-1-3-9(4-2-8)12(14)15/h1-7,11H,13H2,(H,14,15)/t11-/m0/s1.
What are the key properties of 4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid?
4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid has a molecular weight of 233.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid is sourced from PubChem (CID 171198152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).