propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate

C18H22N2O3S — CID 2608891

IUPACpropyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CN(C)Cc2cccs2)cc1
InChIInChI=1S/C18H22N2O3S/c1-3-10-23-18(22)14-6-8-15(9-7-14)19-17(21)13-20(2)12-16-5-4-11-24-16/h4-9,11H,3,10,12-13H2,1-2H3,(H,19,21)
InChIKeyGHCNSRIZFQZKBV-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.39
Rot. Bonds8

About propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate

propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate (PubChem CID 2608891) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate
PubChem CID2608891
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namepropyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CN(C)Cc2cccs2)cc1
InChIInChI=1S/C18H22N2O3S/c1-3-10-23-18(22)14-6-8-15(9-7-14)19-17(21)13-20(2)12-16-5-4-11-24-16/h4-9,11H,3,10,12-13H2,1-2H3,(H,19,21)
InChIKeyGHCNSRIZFQZKBV-UHFFFAOYSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
CID 7798928
2-[methyl(thiophen-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592090
ethyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
CID 7799286
propyl 4-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 54817758
N-(3-methylsulfanylphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 27096610
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 27217285
ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate
CID 8506477
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965560
N-(2-cyanophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965374
propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate
CID 38908772
ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9100437

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate (CID 2608891) is propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CN(C)Cc2cccs2)cc1.
What is the InChIKey of propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate?
The InChIKey is GHCNSRIZFQZKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-10-23-18(22)14-6-8-15(9-7-14)19-17(21)13-20(2)12-16-5-4-11-24-16/h4-9,11H,3,10,12-13H2,1-2H3,(H,19,21).
What are the key properties of propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate?
propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate has a molecular weight of 346.45 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 2608891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).