2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride

C12H11BrClNO3S — CID 171259527

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](c1cccs1)c1c(C(=O)O)ccc(Br)c1O
InChIInChI=1S/C12H10BrNO3S.ClH/c13-7-4-3-6(12(16)17)9(11(7)15)10(14)8-2-1-5-18-8;/h1-5,10,15H,14H2,(H,16,17);1H/t10-;/m1./s1
InChIKeyOPVZLTZLBSARLN-HNCPQSOCSA-N
MW364.65 g/mol
LogP3.38
Rot. Bonds3

About 2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride

2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride (PubChem CID 171259527) has the molecular formula C12H11BrClNO3S and a molecular weight of 364.65 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
PubChem CID171259527
Molecular FormulaC12H11BrClNO3S
Molecular Weight364.65 g/mol
Exact Mass362.93
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
SMILESCl.N[C@H](c1cccs1)c1c(C(=O)O)ccc(Br)c1O
InChIInChI=1S/C12H10BrNO3S.ClH/c13-7-4-3-6(12(16)17)9(11(7)15)10(14)8-2-1-5-18-8;/h1-5,10,15H,14H2,(H,16,17);1H/t10-;/m1./s1
InChIKeyOPVZLTZLBSARLN-HNCPQSOCSA-N
XLogP3.38
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.65
LogP ≤ 53.38
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]-4-bromo-2-hydroxybenzoic acid
CID 171254642
2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol
CID 131523204
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride
CID 171256307
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171257579
2-[(R)-amino(thiophen-2-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171254508
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257578
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256207
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256163
(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171223227
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid
CID 171256162
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258264
2-[(R)-amino(thiophen-2-yl)methyl]-4,6-dibromophenol
CID 131274072

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride (CID 171259527) is 2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride is Cl.N[C@H](c1cccs1)c1c(C(=O)O)ccc(Br)c1O.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride?
The InChIKey is OPVZLTZLBSARLN-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H10BrNO3S.ClH/c13-7-4-3-6(12(16)17)9(11(7)15)10(14)8-2-1-5-18-8;/h1-5,10,15H,14H2,(H,16,17);1H/t10-;/m1./s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride?
2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride has a molecular weight of 364.65 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171259527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).