2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride

C13H12BrClN2O2S — CID 175602630

IUPAC2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride
SMILESCl.NCc1c(Br)cccc1Sc1ncccc1C(=O)O
InChIInChI=1S/C13H11BrN2O2S.ClH/c14-10-4-1-5-11(9(10)7-15)19-12-8(13(17)18)3-2-6-16-12;/h1-6H,7,15H2,(H,17,18);1H
InChIKeyNASBXKRRJZFIIT-UHFFFAOYSA-N
MW375.68 g/mol
LogP3.57
Rot. Bonds4

About 2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride

2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 175602630) has the molecular formula C13H12BrClN2O2S and a molecular weight of 375.68 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride
PubChem CID175602630
Molecular FormulaC13H12BrClN2O2S
Molecular Weight375.68 g/mol
Exact Mass373.95
IUPAC Name2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride
SMILESCl.NCc1c(Br)cccc1Sc1ncccc1C(=O)O
InChIInChI=1S/C13H11BrN2O2S.ClH/c14-10-4-1-5-11(9(10)7-15)19-12-8(13(17)18)3-2-6-16-12;/h1-6H,7,15H2,(H,17,18);1H
InChIKeyNASBXKRRJZFIIT-UHFFFAOYSA-N
XLogP3.57
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.68
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 24694206
2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540869
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112696
2-pyridazin-3-ylsulfanylpyridine-3-carboxylic acid
CID 62482824
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932602
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4206792
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 66104811
2-(trisulfanyl)pyridine-3-carboxylic acid
CID 129081855

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride (CID 175602630) is 2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride is Cl.NCc1c(Br)cccc1Sc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride?
The InChIKey is NASBXKRRJZFIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S.ClH/c14-10-4-1-5-11(9(10)7-15)19-12-8(13(17)18)3-2-6-16-12;/h1-6H,7,15H2,(H,17,18);1H.
What are the key properties of 2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride?
2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 375.68 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-bromophenyl]sulfanylpyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 175602630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).