methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate

C15H18N2O2S — CID 115934400

IUPACmethyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(N)c1NC(C)c1ccc(C)s1
InChIInChI=1S/C15H18N2O2S/c1-9-7-8-13(20-9)10(2)17-14-11(15(18)19-3)5-4-6-12(14)16/h4-8,10,17H,16H2,1-3H3
InChIKeyJHRRJVYSDUHAQT-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.60
Rot. Bonds4

About methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate

methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate (PubChem CID 115934400) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
PubChem CID115934400
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(N)c1NC(C)c1ccc(C)s1
InChIInChI=1S/C15H18N2O2S/c1-9-7-8-13(20-9)10(2)17-14-11(15(18)19-3)5-4-6-12(14)16/h4-8,10,17H,16H2,1-3H3
InChIKeyJHRRJVYSDUHAQT-UHFFFAOYSA-N
XLogP3.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate
CID 112578112
methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
CID 43714447
methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate
CID 115934150
methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate
CID 113486703
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate
CID 112577790
methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
CID 112578121
methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate
CID 112579088
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
methyl 2-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
CID 43439198
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate (CID 115934400) is methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate is COC(=O)c1cccc(N)c1NC(C)c1ccc(C)s1.
What is the InChIKey of methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate?
The InChIKey is JHRRJVYSDUHAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9-7-8-13(20-9)10(2)17-14-11(15(18)19-3)5-4-6-12(14)16/h4-8,10,17H,16H2,1-3H3.
What are the key properties of methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate?
methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate has a molecular weight of 290.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate is sourced from PubChem (CID 115934400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).