ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate

C15H18N2O2S — CID 115546612

IUPACethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cscc2C)c1N
InChIInChI=1S/C15H18N2O2S/c1-3-19-15(18)12-5-4-6-13(14(12)16)17-7-11-9-20-8-10(11)2/h4-6,8-9,17H,3,7,16H2,1-2H3
InChIKeyLAMDARQMYJCIKI-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.43
Rot. Bonds5

About ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate

ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate (PubChem CID 115546612) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
PubChem CID115546612
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Nameethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cscc2C)c1N
InChIInChI=1S/C15H18N2O2S/c1-3-19-15(18)12-5-4-6-13(14(12)16)17-7-11-9-20-8-10(11)2/h4-6,8-9,17H,3,7,16H2,1-2H3
InChIKeyLAMDARQMYJCIKI-UHFFFAOYSA-N
XLogP3.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.43
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

ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
CID 115545348
ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
CID 113332759
ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115545666
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate
CID 106897550
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
CID 115545631
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate
CID 114248563

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate (CID 115546612) is ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2cscc2C)c1N.
What is the InChIKey of ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate?
The InChIKey is LAMDARQMYJCIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-19-15(18)12-5-4-6-13(14(12)16)17-7-11-9-20-8-10(11)2/h4-6,8-9,17H,3,7,16H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate?
ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate has a molecular weight of 290.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate is sourced from PubChem (CID 115546612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).