methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate

C13H14N2O2S — CID 113332550

IUPACmethyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2cccs2)c1N
InChIInChI=1S/C13H14N2O2S/c1-17-13(16)10-5-2-6-11(12(10)14)15-8-9-4-3-7-18-9/h2-7,15H,8,14H2,1H3
InChIKeyALIQFJYXFYQDMY-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate

methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate (PubChem CID 113332550) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
PubChem CID113332550
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Namemethyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2cccs2)c1N
InChIInChI=1S/C13H14N2O2S/c1-17-13(16)10-5-2-6-11(12(10)14)15-8-9-4-3-7-18-9/h2-7,15H,8,14H2,1H3
InChIKeyALIQFJYXFYQDMY-UHFFFAOYSA-N
XLogP2.73
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.73
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 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
2-(thiophen-2-ylmethylamino)benzamide
CID 83291253
3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 60788587
methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
CID 115544524
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001
dimethyl 3-amino-5-(thiophen-2-ylmethylamino)thiophene-2,4-dicarboxylate
CID 103427207
ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115197
methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 115546176
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
CID 113332759
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate (CID 113332550) is methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate is COC(=O)c1cccc(NCc2cccs2)c1N.
What is the InChIKey of methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate?
The InChIKey is ALIQFJYXFYQDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-17-13(16)10-5-2-6-11(12(10)14)15-8-9-4-3-7-18-9/h2-7,15H,8,14H2,1H3.
What are the key properties of methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate?
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate has a molecular weight of 262.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate is sourced from PubChem (CID 113332550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).