ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate

C16H19NO2S — CID 63423353

IUPACethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1cc(C)sc1C
InChIInChI=1S/C16H19NO2S/c1-4-19-16(18)14-7-5-6-8-15(14)17-10-13-9-11(2)20-12(13)3/h5-9,17H,4,10H2,1-3H3
InChIKeyLEVYJKCAGVGERT-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.15
Rot. Bonds5

About ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate

ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate (PubChem CID 63423353) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate
PubChem CID63423353
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Nameethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1cc(C)sc1C
InChIInChI=1S/C16H19NO2S/c1-4-19-16(18)14-7-5-6-8-15(14)17-10-13-9-11(2)20-12(13)3/h5-9,17H,4,10H2,1-3H3
InChIKeyLEVYJKCAGVGERT-UHFFFAOYSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
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ethyl 2-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312815
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047332
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
ethyl 2-(1,3-thiazol-5-ylmethylamino)benzoate
CID 55109855
ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410244
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
CID 63045017
ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66412680
ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66398304

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate?
The IUPAC name of ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate (CID 63423353) is ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate?
The canonical SMILES for ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate is CCOC(=O)c1ccccc1NCc1cc(C)sc1C.
What is the InChIKey of ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate?
The InChIKey is LEVYJKCAGVGERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-4-19-16(18)14-7-5-6-8-15(14)17-10-13-9-11(2)20-12(13)3/h5-9,17H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate?
ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate has a molecular weight of 289.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate is sourced from PubChem (CID 63423353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).