[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

C22H17N3O4S — CID 30819107

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESN#CCN(C(=O)COC(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccccc1
InChIInChI=1S/C22H17N3O4S/c23-11-12-25(18-8-2-1-3-9-18)20(26)15-29-22(28)16-6-4-7-17(14-16)24-21(27)19-10-5-13-30-19/h1-10,13-14H,12,15H2,(H,24,27)
InChIKeyGGUDNGAFUXGGKK-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.71
Rot. Bonds7

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 30819107) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
PubChem CID30819107
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESN#CCN(C(=O)COC(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccccc1
InChIInChI=1S/C22H17N3O4S/c23-11-12-25(18-8-2-1-3-9-18)20(26)15-29-22(28)16-6-4-7-17(14-16)24-21(27)19-10-5-13-30-19/h1-10,13-14H,12,15H2,(H,24,27)
InChIKeyGGUDNGAFUXGGKK-UHFFFAOYSA-N
XLogP3.71
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30818019
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-(2-fluorophenyl)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491975
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 33065558
[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856
(2-fluorophenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7888664
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888749
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491917
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (CID 30819107) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is N#CCN(C(=O)COC(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is GGUDNGAFUXGGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c23-11-12-25(18-8-2-1-3-9-18)20(26)15-29-22(28)16-6-4-7-17(14-16)24-21(27)19-10-5-13-30-19/h1-10,13-14H,12,15H2,(H,24,27).
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 419.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 30819107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).