[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate

C23H19N3O4S — CID 4991492

IUPAC[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate
SMILESCc1sc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C23H19N3O4S/c1-14-15(2)31-22(18(14)12-24)26-20(27)13-30-23(29)17-10-6-7-11-19(17)25-21(28)16-8-4-3-5-9-16/h3-11H,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyDSXBNQVKAXVFFM-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.28
Rot. Bonds6

About [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate

[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate (PubChem CID 4991492) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate
PubChem CID4991492
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate
SMILESCc1sc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C23H19N3O4S/c1-14-15(2)31-22(18(14)12-24)26-20(27)13-30-23(29)17-10-6-7-11-19(17)25-21(28)16-8-4-3-5-9-16/h3-11H,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyDSXBNQVKAXVFFM-UHFFFAOYSA-N
XLogP4.28
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate
CID 3558595
[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2390317
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
[2-(2-fluoroanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 4576263
[2-(3-methylanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 3493766
N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide
CID 899430
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-benzamidobenzoate
CID 7835723
4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide
CID 1107403
2-(2-aminophenyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 61111501
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-benzamidobenzoate
CID 2662915
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-ethoxybenzamide
CID 2970676
[2-(3-methoxyanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 3641947

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate?
The IUPAC name of [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate (CID 4991492) is [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate is Cc1sc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)c(C#N)c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate?
The InChIKey is DSXBNQVKAXVFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-14-15(2)31-22(18(14)12-24)26-20(27)13-30-23(29)17-10-6-7-11-19(17)25-21(28)16-8-4-3-5-9-16/h3-11H,13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate?
[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate has a molecular weight of 433.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate is sourced from PubChem (CID 4991492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).