methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate

C15H16N2O2S — CID 106903901

IUPACmethyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CSc2cccc(C)c2N)n1
InChIInChI=1S/C15H16N2O2S/c1-10-5-3-8-13(14(10)16)20-9-11-6-4-7-12(17-11)15(18)19-2/h3-8H,9,16H2,1-2H3
InChIKeyQVIANVYWRIMSLR-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.05
Rot. Bonds4

About methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate

methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate (PubChem CID 106903901) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate
PubChem CID106903901
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Namemethyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CSc2cccc(C)c2N)n1
InChIInChI=1S/C15H16N2O2S/c1-10-5-3-8-13(14(10)16)20-9-11-6-4-7-12(17-11)15(18)19-2/h3-8H,9,16H2,1-2H3
InChIKeyQVIANVYWRIMSLR-UHFFFAOYSA-N
XLogP3.05
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903876
methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903905
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
methyl 6-(methylsulfanylmethylsulfanylmethyl)pyridine-2-carboxylate
CID 175489216
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
methyl 6-(iodomethyl)pyridine-2-carboxylate
CID 66524325
2-methyl-6-(pyridin-2-ylmethylsulfanyl)aniline
CID 79146225
methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716
methyl 6-ethylpyridine-2-carboxylate;propane
CID 142320367
methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate (CID 106903901) is methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate is COC(=O)c1cccc(CSc2cccc(C)c2N)n1.
What is the InChIKey of methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate?
The InChIKey is QVIANVYWRIMSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10-5-3-8-13(14(10)16)20-9-11-6-4-7-12(17-11)15(18)19-2/h3-8H,9,16H2,1-2H3.
What are the key properties of methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate?
methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate is sourced from PubChem (CID 106903901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).