3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid

C12H10BrNO3S — CID 171254642

IUPAC3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid
SMILESN[C@@H](c1cccs1)c1c(Br)ccc(C(=O)O)c1O
InChIInChI=1S/C12H10BrNO3S/c13-7-4-3-6(12(16)17)11(15)9(7)10(14)8-2-1-5-18-8/h1-5,10,15H,14H2,(H,16,17)/t10-/m0/s1
InChIKeyJDXJHGKBAAKZMI-JTQLQIEISA-N
MW328.19 g/mol
LogP2.96
Rot. Bonds3

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

3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid (PubChem CID 171254642) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid
PubChem CID171254642
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid
SMILESN[C@@H](c1cccs1)c1c(Br)ccc(C(=O)O)c1O
InChIInChI=1S/C12H10BrNO3S/c13-7-4-3-6(12(16)17)11(15)9(7)10(14)8-2-1-5-18-8/h1-5,10,15H,14H2,(H,16,17)/t10-/m0/s1
InChIKeyJDXJHGKBAAKZMI-JTQLQIEISA-N
XLogP2.96
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.96
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

2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171259527
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
CID 171257578
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171257579
2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol
CID 131523204
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid
CID 171257975
2-[(R)-amino(thiophen-2-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171254508
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171223227
3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257994
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257996
2-[(R)-amino(thiophen-2-yl)methyl]-4,6-dibromophenol
CID 131274072

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid?
The IUPAC name of 3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid (CID 171254642) is 3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid is N[C@@H](c1cccs1)c1c(Br)ccc(C(=O)O)c1O.
What is the InChIKey of 3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid?
The InChIKey is JDXJHGKBAAKZMI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10BrNO3S/c13-7-4-3-6(12(16)17)11(15)9(7)10(14)8-2-1-5-18-8/h1-5,10,15H,14H2,(H,16,17)/t10-/m0/s1.
What are the key properties of 3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid?
3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid has a molecular weight of 328.19 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid is sourced from PubChem (CID 171254642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).