methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate

C11H16N2O3S — CID 115657520

IUPACmethyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCCCS(C)=O)ccn1
InChIInChI=1S/C11H16N2O3S/c1-16-11(14)10-8-9(4-6-13-10)12-5-3-7-17(2)15/h4,6,8H,3,5,7H2,1-2H3,(H,12,13)
InChIKeyDXYAYAUSBLTHBS-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.05
Rot. Bonds6

About methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate

methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate (PubChem CID 115657520) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate
PubChem CID115657520
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Namemethyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCCCS(C)=O)ccn1
InChIInChI=1S/C11H16N2O3S/c1-16-11(14)10-8-9(4-6-13-10)12-5-3-7-17(2)15/h4,6,8H,3,5,7H2,1-2H3,(H,12,13)
InChIKeyDXYAYAUSBLTHBS-UHFFFAOYSA-N
XLogP1.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate 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

methyl 4-(3-methylsulfanylpropylamino)pyridine-2-carboxylate
CID 66286681
methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate
CID 79040373
methyl 4-[3-(dimethylamino)propylamino]pyridine-2-carboxylate
CID 66284614
7-[(2-methoxycarbonyl-4-pyridinyl)amino]heptanoic acid
CID 66290880
methyl 4-(2-methylsulfanylethylamino)pyridine-2-carboxylate
CID 66286478
methyl 4-[2-(2-methoxyethylamino)ethylamino]pyridine-2-carboxylate
CID 83029565
methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate
CID 66286043
methyl 4-(benzylamino)pyridine-2-carboxylate
CID 66008646
methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate
CID 115631415
methyl 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridine-2-carboxylate
CID 113243750
methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate
CID 115306769
methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate
CID 114384333

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate (CID 115657520) is methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate is COC(=O)c1cc(NCCCS(C)=O)ccn1.
What is the InChIKey of methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate?
The InChIKey is DXYAYAUSBLTHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-16-11(14)10-8-9(4-6-13-10)12-5-3-7-17(2)15/h4,6,8H,3,5,7H2,1-2H3,(H,12,13).
What are the key properties of methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate?
methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate has a molecular weight of 256.33 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate is sourced from PubChem (CID 115657520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).