methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate

C14H13FN2O2S — CID 106698636

IUPACmethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2ccc(N)nc2)cc1F
InChIInChI=1S/C14H13FN2O2S/c1-19-14(18)11-4-2-9(6-12(11)15)8-20-10-3-5-13(16)17-7-10/h2-7H,8H2,1H3,(H2,16,17)
InChIKeyWPYFOZVIAJQHSV-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.88
Rot. Bonds4

About methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate

methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate (PubChem CID 106698636) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
PubChem CID106698636
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Namemethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2ccc(N)nc2)cc1F
InChIInChI=1S/C14H13FN2O2S/c1-19-14(18)11-4-2-9(6-12(11)15)8-20-10-3-5-13(16)17-7-10/h2-7H,8H2,1H3,(H2,16,17)
InChIKeyWPYFOZVIAJQHSV-UHFFFAOYSA-N
XLogP2.88
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-[(6-amino-3,5-dicyano-4-pyridin-3-yl-2-pyridinyl)sulfanylmethyl]benzoate
CID 155542311
2-{[6-(Acetylamino)-3-pyridinyl]sulfanyl}benzenecarboxylic acid
CID 1490633
Cyto11D7
CID 5704028
Methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate
CID 46229930
Methyl 4-((pyridin-2-ylthio)methyl)benzoate
CID 2741552
[(E)-[1-amino-2-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylidene]amino] 4-methylbenzoate
CID 5704102
Methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate
CID 102311210
2-Pyridin-2-ylsulfanylethyl benzoate
CID 2801149
Methyl 4-({[5-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)benzoate
CID 2741525
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl 4-methylbenzoate
CID 2800622
Methyl 2-[(3-fluoro-4-methylphenyl)methylsulfonylamino]pyridine-4-carboxylate
CID 121586121
Methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-lambda4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 58657361

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate (CID 106698636) is methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate is COC(=O)c1ccc(CSc2ccc(N)nc2)cc1F.
What is the InChIKey of methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate?
The InChIKey is WPYFOZVIAJQHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-19-14(18)11-4-2-9(6-12(11)15)8-20-10-3-5-13(16)17-7-10/h2-7H,8H2,1H3,(H2,16,17).
What are the key properties of methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate?
methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate has a molecular weight of 292.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate is sourced from PubChem (CID 106698636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).