5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid

C11H15ClN2O2S — CID 114919676

IUPAC5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid
SMILESCSCC(C)CNc1cc(C(=O)O)c(Cl)cn1
InChIInChI=1S/C11H15ClN2O2S/c1-7(6-17-2)4-13-10-3-8(11(15)16)9(12)5-14-10/h3,5,7H,4,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMQXLQXOUGCKAEQ-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.84
Rot. Bonds6

About 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid

5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid (PubChem CID 114919676) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid
PubChem CID114919676
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid
SMILESCSCC(C)CNc1cc(C(=O)O)c(Cl)cn1
InChIInChI=1S/C11H15ClN2O2S/c1-7(6-17-2)4-13-10-3-8(11(15)16)9(12)5-14-10/h3,5,7H,4,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMQXLQXOUGCKAEQ-UHFFFAOYSA-N
XLogP2.84
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[(3-methyl-2-propan-2-ylbutyl)amino]pyridine-4-carboxylic acid
CID 102906562
5-chloro-2-(1-methylsulfanylpropan-2-ylamino)pyridine-4-carboxylic acid
CID 114919973
5-chloro-2-(2-cyclopropylpropylamino)pyridine-4-carboxylic acid
CID 114919974
2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid
CID 63960049
5-chloro-2-(2-methylprop-2-enylamino)pyridine-4-carboxylic acid
CID 114920056
5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid
CID 63959825
5-chloro-2-(3-methylpentan-3-ylamino)pyridine-4-carboxylic acid
CID 106329975
5-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-(propylamino)pyridine-4-carboxamide
CID 114924378
5-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 114920020
5-chloro-2-(5-hydroxypentylamino)pyridine-4-carboxylic acid
CID 107317996
5-chloro-2-[2-(methylsulfamoyl)ethylamino]pyridine-4-carboxylic acid
CID 114175613
5-chloro-2-[(6-methyl-2-pyridinyl)methylamino]pyridine-4-carboxylic acid
CID 114919543

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid (CID 114919676) is 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid is CSCC(C)CNc1cc(C(=O)O)c(Cl)cn1.
What is the InChIKey of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid?
The InChIKey is MQXLQXOUGCKAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-7(6-17-2)4-13-10-3-8(11(15)16)9(12)5-14-10/h3,5,7H,4,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid?
5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid has a molecular weight of 274.77 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 114919676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).