[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate

C23H22N2O4S — CID 16562405

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCC(=O)NCCc1cccs1)c1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-25(17-8-3-2-4-9-17)22(27)19-11-5-6-12-20(19)23(28)29-16-21(26)24-14-13-18-10-7-15-30-18/h2-12,15H,13-14,16H2,1H3,(H,24,26)
InChIKeyNXIVRCWJTXYOAJ-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.54
Rot. Bonds8

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate (PubChem CID 16562405) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
PubChem CID16562405
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCC(=O)NCCc1cccs1)c1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-25(17-8-3-2-4-9-17)22(27)19-11-5-6-12-20(19)23(28)29-16-21(26)24-14-13-18-10-7-15-30-18/h2-12,15H,13-14,16H2,1H3,(H,24,26)
InChIKeyNXIVRCWJTXYOAJ-UHFFFAOYSA-N
XLogP3.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] naphthalene-1-carboxylate
CID 8936148
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
CID 7778581
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-phenylmethoxybenzoate
CID 28562265
[2-oxo-2-(prop-2-enylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 2685461
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(2-phenoxyethoxy)benzoate
CID 28567581
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 8864600
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55386197
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,5-dichlorobenzoate
CID 7604407
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate
CID 8947367
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 2706272
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,4-dimethoxybenzoate
CID 7604434
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate
CID 24501401

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate (CID 16562405) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate is CN(C(=O)c1ccccc1C(=O)OCC(=O)NCCc1cccs1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The InChIKey is NXIVRCWJTXYOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-25(17-8-3-2-4-9-17)22(27)19-11-5-6-12-20(19)23(28)29-16-21(26)24-14-13-18-10-7-15-30-18/h2-12,15H,13-14,16H2,1H3,(H,24,26).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate has a molecular weight of 422.51 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 16562405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).