2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid

C9H12N2O3S — CID 121455219

IUPAC2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid
SMILESCOc1cnc(SCCN)c(C(=O)O)c1
InChIInChI=1S/C9H12N2O3S/c1-14-6-4-7(9(12)13)8(11-5-6)15-3-2-10/h4-5H,2-3,10H2,1H3,(H,12,13)
InChIKeyDOPNJSZTEHRJPV-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.84
Rot. Bonds5

About 2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid

2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid (PubChem CID 121455219) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid
PubChem CID121455219
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid
SMILESCOc1cnc(SCCN)c(C(=O)O)c1
InChIInChI=1S/C9H12N2O3S/c1-14-6-4-7(9(12)13)8(11-5-6)15-3-2-10/h4-5H,2-3,10H2,1H3,(H,12,13)
InChIKeyDOPNJSZTEHRJPV-UHFFFAOYSA-N
XLogP0.84
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 107747337
2-(2-aminoethyl)-4-methoxybenzoic acid
CID 83853053
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
5-methoxy-1,2-benzoxazole-7-carboxylic acid
CID 117109911
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid
CID 106767781
2-(2,3-dichloroprop-2-enoxy)-5-methoxybenzoic acid
CID 79167882
1-ethyl-5-methoxypyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90027529
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 859319

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid?
The IUPAC name of 2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid (CID 121455219) is 2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid is COc1cnc(SCCN)c(C(=O)O)c1.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid?
The InChIKey is DOPNJSZTEHRJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-14-6-4-7(9(12)13)8(11-5-6)15-3-2-10/h4-5H,2-3,10H2,1H3,(H,12,13).
What are the key properties of 2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid?
2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-5-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 121455219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).