methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate

C13H12N2O2S — CID 113333406

IUPACmethyl 2-amino-3-pyridin-2-ylsulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2ccccn2)c1N
InChIInChI=1S/C13H12N2O2S/c1-17-13(16)9-5-4-6-10(12(9)14)18-11-7-2-3-8-15-11/h2-8H,14H2,1H3
InChIKeyYMKVDPODHVAGMI-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.60
Rot. Bonds3

About methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate

methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate (PubChem CID 113333406) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-pyridin-2-ylsulfanylbenzoate
PubChem CID113333406
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Namemethyl 2-amino-3-pyridin-2-ylsulfanylbenzoate
SMILESCOC(=O)c1cccc(Sc2ccccn2)c1N
InChIInChI=1S/C13H12N2O2S/c1-17-13(16)9-5-4-6-10(12(9)14)18-11-7-2-3-8-15-11/h2-8H,14H2,1H3
InChIKeyYMKVDPODHVAGMI-UHFFFAOYSA-N
XLogP2.60
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.60
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 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 104603581
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate
CID 107781312
methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115547462
methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 115547521
methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate
CID 115547694
methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
CID 115544524
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
CID 7140272

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate?
The IUPAC name of methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate (CID 113333406) is methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate.
What is the SMILES notation for methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate?
The canonical SMILES for methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate is COC(=O)c1cccc(Sc2ccccn2)c1N.
What is the InChIKey of methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate?
The InChIKey is YMKVDPODHVAGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-17-13(16)9-5-4-6-10(12(9)14)18-11-7-2-3-8-15-11/h2-8H,14H2,1H3.
What are the key properties of methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate?
methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate has a molecular weight of 260.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate is sourced from PubChem (CID 113333406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).