[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate

C21H23N3O5S — CID 55493292

IUPAC[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)CC2CCS(=O)(=O)C2)n(-c2ccccc2)c1C
InChIInChI=1S/C21H23N3O5S/c1-14-15(2)24(17-6-4-3-5-7-17)21(18(14)11-22)23-19(25)12-29-20(26)10-16-8-9-30(27,28)13-16/h3-7,16H,8-10,12-13H2,1-2H3,(H,23,25)
InChIKeyLFAKIRZYSFPCQM-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.27
Rot. Bonds6

About [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 55493292) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID55493292
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)CC2CCS(=O)(=O)C2)n(-c2ccccc2)c1C
InChIInChI=1S/C21H23N3O5S/c1-14-15(2)24(17-6-4-3-5-7-17)21(18(14)11-22)23-19(25)12-29-20(26)10-16-8-9-30(27,28)13-16/h3-7,16H,8-10,12-13H2,1-2H3,(H,23,25)
InChIKeyLFAKIRZYSFPCQM-UHFFFAOYSA-N
XLogP2.27
TPSA118.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-ethoxyacetate
CID 43039193
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16596284
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 16600950
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 16591424
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 16595232
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate
CID 16595747
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16596629
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 16595774
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16594766
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 40757153

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate (CID 55493292) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate is Cc1c(C#N)c(NC(=O)COC(=O)CC2CCS(=O)(=O)C2)n(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is LFAKIRZYSFPCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-14-15(2)24(17-6-4-3-5-7-17)21(18(14)11-22)23-19(25)12-29-20(26)10-16-8-9-30(27,28)13-16/h3-7,16H,8-10,12-13H2,1-2H3,(H,23,25).
What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 429.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 55493292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).