methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate

C15H16N2O2S — CID 66286043

IUPACmethyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCCSc2ccccc2)ccn1
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)14-11-12(7-8-17-14)16-9-10-20-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,16,17)
InChIKeyMIUQGSVKJOILIE-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.07
Rot. Bonds6

About methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate

methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate (PubChem CID 66286043) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate
PubChem CID66286043
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Namemethyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCCSc2ccccc2)ccn1
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)14-11-12(7-8-17-14)16-9-10-20-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,16,17)
InChIKeyMIUQGSVKJOILIE-UHFFFAOYSA-N
XLogP3.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-methylsulfanylethylamino)pyridine-2-carboxylate
CID 66286478
methyl 4-(3-methylsulfanylpropylamino)pyridine-2-carboxylate
CID 66286681
methyl 4-(benzylamino)pyridine-2-carboxylate
CID 66008646
methyl 4-[2-(2-methoxyethylamino)ethylamino]pyridine-2-carboxylate
CID 83029565
methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate
CID 66286042
7-[(2-methoxycarbonyl-4-pyridinyl)amino]heptanoic acid
CID 66290880
methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate
CID 115657520
methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate
CID 79040373
methyl 4-[3-(dimethylamino)propylamino]pyridine-2-carboxylate
CID 66284614
methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyridine-2-carboxylate
CID 114384333
4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile
CID 55156654
methyl 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridine-2-carboxylate
CID 113243750

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate (CID 66286043) is methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate is COC(=O)c1cc(NCCSc2ccccc2)ccn1.
What is the InChIKey of methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate?
The InChIKey is MIUQGSVKJOILIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-15(18)14-11-12(7-8-17-14)16-9-10-20-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,16,17).
What are the key properties of methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate?
methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate is sourced from PubChem (CID 66286043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).