[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C19H21N3O5S — CID 8914754

IUPAC[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NC(=O)c2cccs2)cc1
InChIInChI=1S/C19H21N3O5S/c1-12(2)21-19(26)20-10-13-5-7-14(8-6-13)18(25)27-11-16(23)22-17(24)15-4-3-9-28-15/h3-9,12H,10-11H2,1-2H3,(H2,20,21,26)(H,22,23,24)
InChIKeyKSSSBMKANHCLSF-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.07
Rot. Bonds7

About [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8914754) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID8914754
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NC(=O)c2cccs2)cc1
InChIInChI=1S/C19H21N3O5S/c1-12(2)21-19(26)20-10-13-5-7-14(8-6-13)18(25)27-11-16(23)22-17(24)15-4-3-9-28-15/h3-9,12H,10-11H2,1-2H3,(H2,20,21,26)(H,22,23,24)
InChIKeyKSSSBMKANHCLSF-UHFFFAOYSA-N
XLogP2.07
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735138
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 31805685
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 97003900
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914898
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387
4-[(propan-2-ylcarbamoylamino)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 9374254
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734851
N-methoxy-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 33101638

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8914754) is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NC(=O)c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is KSSSBMKANHCLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12(2)21-19(26)20-10-13-5-7-14(8-6-13)18(25)27-11-16(23)22-17(24)15-4-3-9-28-15/h3-9,12H,10-11H2,1-2H3,(H2,20,21,26)(H,22,23,24).
What are the key properties of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 403.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8914754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).