ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate

C14H15N3O2S — CID 115935953

IUPACethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1ncc(C)cn1
InChIInChI=1S/C14H15N3O2S/c1-3-19-13(18)10-5-4-6-11(15)12(10)20-14-16-7-9(2)8-17-14/h4-8H,3,15H2,1-2H3
InChIKeyXRFRUYALUBSJFA-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.70
Rot. Bonds4

About ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate

ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate (PubChem CID 115935953) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
PubChem CID115935953
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Nameethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1ncc(C)cn1
InChIInChI=1S/C14H15N3O2S/c1-3-19-13(18)10-5-4-6-11(15)12(10)20-14-16-7-9(2)8-17-14/h4-8H,3,15H2,1-2H3
InChIKeyXRFRUYALUBSJFA-UHFFFAOYSA-N
XLogP2.70
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate
CID 115935992
ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
CID 115935990
ethyl 3-amino-2-(2,5-dimethylphenyl)sulfanylbenzoate
CID 115935926
ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115935917
ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate
CID 112579955
ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
CID 112580244
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
ethyl 2-amino-3-octoxybenzoate
CID 115547094
methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 115935974

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate?
The IUPAC name of ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate (CID 115935953) is ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate.
What is the SMILES notation for ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate?
The canonical SMILES for ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate is CCOC(=O)c1cccc(N)c1Sc1ncc(C)cn1.
What is the InChIKey of ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate?
The InChIKey is XRFRUYALUBSJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-3-19-13(18)10-5-4-6-11(15)12(10)20-14-16-7-9(2)8-17-14/h4-8H,3,15H2,1-2H3.
What are the key properties of ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate?
ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate has a molecular weight of 289.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate is sourced from PubChem (CID 115935953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).