methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate

C14H15N3O3S — CID 166907598

IUPACmethyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SNc2cc(N)cnc2OC)c1
InChIInChI=1S/C14H15N3O3S/c1-19-13-12(7-10(15)8-16-13)17-21-11-5-3-4-9(6-11)14(18)20-2/h3-8,17H,15H2,1-2H3
InChIKeyPDEHUYRCURWWOL-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.58
Rot. Bonds5

About methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate

methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate (PubChem CID 166907598) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate
PubChem CID166907598
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Namemethyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SNc2cc(N)cnc2OC)c1
InChIInChI=1S/C14H15N3O3S/c1-19-13-12(7-10(15)8-16-13)17-21-11-5-3-4-9(6-11)14(18)20-2/h3-8,17H,15H2,1-2H3
InChIKeyPDEHUYRCURWWOL-UHFFFAOYSA-N
XLogP2.58
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate
CID 163243688
methyl 3-(3,4-diaminophenyl)sulfanylbenzoate
CID 22022418
methyl 3-fluorosulfanylbenzoate
CID 139540027
methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate
CID 163242642
methyl 3-(5,6-dimethoxy-3-pyridinyl)benzoate
CID 90046409
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
methyl 3-(2-methylpropylsulfanyl)benzoate
CID 118342668
CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate
CID 68684094
methyl 5-amino-2-(3-iodophenoxy)pyridine-3-carboxylate
CID 114047612
methyl 3-[(2-methoxy-5-propan-2-yl-3-pyridinyl)sulfamoyl]benzoate
CID 71041596

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate?
The IUPAC name of methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate (CID 166907598) is methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate.
What is the SMILES notation for methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate?
The canonical SMILES for methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate is COC(=O)c1cccc(SNc2cc(N)cnc2OC)c1.
What is the InChIKey of methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate?
The InChIKey is PDEHUYRCURWWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-19-13-12(7-10(15)8-16-13)17-21-11-5-3-4-9(6-11)14(18)20-2/h3-8,17H,15H2,1-2H3.
What are the key properties of methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate?
methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate has a molecular weight of 305.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate is sourced from PubChem (CID 166907598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).