3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid

C11H13ClN2O2S — CID 106429326

IUPAC3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid
SMILESC=CCSCCNc1ccc(Cl)c(C(=O)O)n1
InChIInChI=1S/C11H13ClN2O2S/c1-2-6-17-7-5-13-9-4-3-8(12)10(14-9)11(15)16/h2-4H,1,5-7H2,(H,13,14)(H,15,16)
InChIKeyPLSVDVMBFDMXDA-UHFFFAOYSA-N
MW272.76 g/mol
LogP2.76
Rot. Bonds7

About 3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid

3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid (PubChem CID 106429326) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid
PubChem CID106429326
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid
SMILESC=CCSCCNc1ccc(Cl)c(C(=O)O)n1
InChIInChI=1S/C11H13ClN2O2S/c1-2-6-17-7-5-13-9-4-3-8(12)10(14-9)11(15)16/h2-4H,1,5-7H2,(H,13,14)(H,15,16)
InChIKeyPLSVDVMBFDMXDA-UHFFFAOYSA-N
XLogP2.76
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid
CID 106429382
6-(2-aminoethylamino)-3-chloropyridine-2-carboxylic acid
CID 61402986
3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid
CID 63958515
6-(2-prop-2-enylsulfanylethylamino)pyridazine-3-carboxamide
CID 103715238
3-chloro-6-[2-(furan-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 54955037
2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429401
4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106429317
6-chloro-2-N-(2-prop-2-enylsulfanylethyl)pyridine-2,4-diamine
CID 104924087
3-chloro-6-(5-methoxypentylamino)pyridine-2-carboxylic acid
CID 114131082
2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429356
3-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyridine-2-carboxylic acid
CID 106261584
2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106433213

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid (CID 106429326) is 3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid is C=CCSCCNc1ccc(Cl)c(C(=O)O)n1.
What is the InChIKey of 3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid?
The InChIKey is PLSVDVMBFDMXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-2-6-17-7-5-13-9-4-3-8(12)10(14-9)11(15)16/h2-4H,1,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid?
3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid has a molecular weight of 272.76 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 106429326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).