[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C20H25N3O4S — CID 7735138

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NCCc2cccs2)cc1
InChIInChI=1S/C20H25N3O4S/c1-14(2)23-20(26)22-12-15-5-7-16(8-6-15)19(25)27-13-18(24)21-10-9-17-4-3-11-28-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,21,24)(H2,22,23,26)
InChIKeyORNRNVPYRMWNBH-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.47
Rot. Bonds9

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 7735138) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID7735138
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NCCc2cccs2)cc1
InChIInChI=1S/C20H25N3O4S/c1-14(2)23-20(26)22-12-15-5-7-16(8-6-15)19(25)27-13-18(24)21-10-9-17-4-3-11-28-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,21,24)(H2,22,23,26)
InChIKeyORNRNVPYRMWNBH-UHFFFAOYSA-N
XLogP2.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914754
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914898
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210031
4-[(propan-2-ylcarbamoylamino)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 9374254
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-phenylmethoxybenzoate
CID 8952047
4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 9472075

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 7735138) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NCCc2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is ORNRNVPYRMWNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14(2)23-20(26)22-12-15-5-7-16(8-6-15)19(25)27-13-18(24)21-10-9-17-4-3-11-28-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,21,24)(H2,22,23,26).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 403.50 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 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] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 7735138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).