methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate

C15H16N2O2S — CID 115460918

IUPACmethyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1ccncc1N
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)8-11-4-2-3-5-12(11)10-20-14-6-7-17-9-13(14)16/h2-7,9H,8,10,16H2,1H3
InChIKeyJEJAMZUNBDGWIM-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate

methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate (PubChem CID 115460918) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate
PubChem CID115460918
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Namemethyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1ccncc1N
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)8-11-4-2-3-5-12(11)10-20-14-6-7-17-9-13(14)16/h2-7,9H,8,10,16H2,1H3
InChIKeyJEJAMZUNBDGWIM-UHFFFAOYSA-N
XLogP2.67
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
methyl 2-[2-[(2-fluorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460832
methyl 2-[2-[(2-chlorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460841
N-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]-3,5-dimethoxybenzamide
CID 143409221
4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300122
methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate
CID 113314363
methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate
CID 43299937
2-[(3-amino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 43299591
3-[(3-amino-4-pyridinyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63641118
1-[3-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43299686
methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698624
4-[(2,3-dichlorophenyl)methylsulfanyl]pyridin-3-amine
CID 107306654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate (CID 115460918) is methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate is COC(=O)Cc1ccccc1CSc1ccncc1N.
What is the InChIKey of methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate?
The InChIKey is JEJAMZUNBDGWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-15(18)8-11-4-2-3-5-12(11)10-20-14-6-7-17-9-13(14)16/h2-7,9H,8,10,16H2,1H3.
What are the key properties of methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate?
methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate has a molecular weight of 288.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate is sourced from PubChem (CID 115460918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).