ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate

C14H20N2O2S — CID 113333028

IUPACethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCSCC2C)c1N
InChIInChI=1S/C14H20N2O2S/c1-3-18-14(17)11-5-4-6-12(13(11)15)16-7-8-19-9-10(16)2/h4-6,10H,3,7-9,15H2,1-2H3
InChIKeyPFUINGGSOUPAIQ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.39
Rot. Bonds3

About ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate

ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate (PubChem CID 113333028) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate
PubChem CID113333028
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nameethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCSCC2C)c1N
InChIInChI=1S/C14H20N2O2S/c1-3-18-14(17)11-5-4-6-12(13(11)15)16-7-8-19-9-10(16)2/h4-6,10H,3,7-9,15H2,1-2H3
InChIKeyPFUINGGSOUPAIQ-UHFFFAOYSA-N
XLogP2.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.39
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

ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate
CID 115544087
ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate
CID 115546129
ethyl 2-amino-3-(2,6-dimethylthiomorpholin-4-yl)benzoate
CID 115546254
ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 114539655
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
CID 104691272
ethyl 2-amino-3-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 115546025
ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate
CID 115546701
ethyl 2-amino-3-(2,2,6-trimethylmorpholin-4-yl)benzoate
CID 115545734
2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
CID 115544084
2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66377379
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate?
The IUPAC name of ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate (CID 113333028) is ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate?
The canonical SMILES for ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate is CCOC(=O)c1cccc(N2CCSCC2C)c1N.
What is the InChIKey of ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate?
The InChIKey is PFUINGGSOUPAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-18-14(17)11-5-4-6-12(13(11)15)16-7-8-19-9-10(16)2/h4-6,10H,3,7-9,15H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate?
ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate has a molecular weight of 280.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate is sourced from PubChem (CID 113333028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).