2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid

C11H14N2O5S2 — CID 43352282

IUPAC2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid
SMILESNC(=O)CCS(=O)(=O)CCSc1ncccc1C(=O)O
InChIInChI=1S/C11H14N2O5S2/c12-9(14)3-6-20(17,18)7-5-19-10-8(11(15)16)2-1-4-13-10/h1-2,4H,3,5-7H2,(H2,12,14)(H,15,16)
InChIKeyTZAOMFDZSDBFHW-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.16
Rot. Bonds8

About 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid

2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 43352282) has the molecular formula C11H14N2O5S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid
PubChem CID43352282
Molecular FormulaC11H14N2O5S2
Molecular Weight318.38 g/mol
Exact Mass318.03
IUPAC Name2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid
SMILESNC(=O)CCS(=O)(=O)CCSc1ncccc1C(=O)O
InChIInChI=1S/C11H14N2O5S2/c12-9(14)3-6-20(17,18)7-5-19-10-8(11(15)16)2-1-4-13-10/h1-2,4H,3,5-7H2,(H2,12,14)(H,15,16)
InChIKeyTZAOMFDZSDBFHW-UHFFFAOYSA-N
XLogP0.16
TPSA127.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 63265060
2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]benzoic acid
CID 43310232
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
CID 62625755
5-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]furan-2-carboxylic acid
CID 63943162
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 24694206
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 82889436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid (CID 43352282) is 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid is NC(=O)CCS(=O)(=O)CCSc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is TZAOMFDZSDBFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S2/c12-9(14)3-6-20(17,18)7-5-19-10-8(11(15)16)2-1-4-13-10/h1-2,4H,3,5-7H2,(H2,12,14)(H,15,16).
What are the key properties of 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid?
2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 318.38 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 43352282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).