methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate

C16H19NO2S — CID 43774406

IUPACmethyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(c2cccs2)C(C)C)c1
InChIInChI=1S/C16H19NO2S/c1-11(2)15(14-8-5-9-20-14)17-13-7-4-6-12(10-13)16(18)19-3/h4-11,15,17H,1-3H3
InChIKeyDEJWZMYEZWCFCY-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.34
Rot. Bonds5

About methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate

methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate (PubChem CID 43774406) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate
PubChem CID43774406
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(c2cccs2)C(C)C)c1
InChIInChI=1S/C16H19NO2S/c1-11(2)15(14-8-5-9-20-14)17-13-7-4-6-12(10-13)16(18)19-3/h4-11,15,17H,1-3H3
InChIKeyDEJWZMYEZWCFCY-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-methyl-3-(1-thiophen-2-ylethylamino)benzamide
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methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
CID 19232965
3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 43762497
methyl 3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoate
CID 43670294
methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate
CID 134055695
CID 70265363
CID 70265363
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate?
The IUPAC name of methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate (CID 43774406) is methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate?
The canonical SMILES for methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate is COC(=O)c1cccc(NC(c2cccs2)C(C)C)c1.
What is the InChIKey of methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate?
The InChIKey is DEJWZMYEZWCFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11(2)15(14-8-5-9-20-14)17-13-7-4-6-12(10-13)16(18)19-3/h4-11,15,17H,1-3H3.
What are the key properties of methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate?
methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate has a molecular weight of 289.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate is sourced from PubChem (CID 43774406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).