3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride

C13H14ClNO3S — CID 171258264

IUPAC3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
SMILESCc1cc(C(=O)O)cc([C@H](N)c2cccs2)c1O.Cl
InChIInChI=1S/C13H13NO3S.ClH/c1-7-5-8(13(16)17)6-9(12(7)15)11(14)10-3-2-4-18-10;/h2-6,11,15H,14H2,1H3,(H,16,17);1H/t11-;/m0./s1
InChIKeyJBSTVOROJKVRJR-MERQFXBCSA-N
MW299.78 g/mol
LogP2.93
Rot. Bonds3

About 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride

3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride (PubChem CID 171258264) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
PubChem CID171258264
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
SMILESCc1cc(C(=O)O)cc([C@H](N)c2cccs2)c1O.Cl
InChIInChI=1S/C13H13NO3S.ClH/c1-7-5-8(13(16)17)6-9(12(7)15)11(14)10-3-2-4-18-10;/h2-6,11,15H,14H2,1H3,(H,16,17);1H/t11-;/m0./s1
InChIKeyJBSTVOROJKVRJR-MERQFXBCSA-N
XLogP2.93
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 171256128
4-[(R)-amino(thiophen-2-yl)methyl]-2,6-dimethylphenol
CID 131297133
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257098
2-[(R)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253754
3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid
CID 171254903
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid
CID 171258237
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258274
2-[(R)-amino(thiophen-2-yl)methyl]-6-ethylphenol
CID 131474348
2-[(R)-amino(thiophen-2-yl)methyl]-4,6-diiodophenol;hydrochloride
CID 171235519
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid
CID 171258273
2-[(R)-amino(thiophen-2-yl)methyl]-4,6-dibromophenol
CID 131274072

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride?
The IUPAC name of 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride (CID 171258264) is 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride?
The canonical SMILES for 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride is Cc1cc(C(=O)O)cc([C@H](N)c2cccs2)c1O.Cl.
What is the InChIKey of 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride?
The InChIKey is JBSTVOROJKVRJR-MERQFXBCSA-N. The full InChI is InChI=1S/C13H13NO3S.ClH/c1-7-5-8(13(16)17)6-9(12(7)15)11(14)10-3-2-4-18-10;/h2-6,11,15H,14H2,1H3,(H,16,17);1H/t11-;/m0./s1.
What are the key properties of 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride?
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride has a molecular weight of 299.78 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 171258264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).