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

C20H16ClN3O3S — CID 46508076

IUPAC[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(Cl)s2)n(-c2ccccc2)c1C
InChIInChI=1S/C20H16ClN3O3S/c1-12-13(2)24(14-6-4-3-5-7-14)19(15(12)10-22)23-18(25)11-27-20(26)16-8-9-17(21)28-16/h3-9H,11H2,1-2H3,(H,23,25)
InChIKeyZZPURSGPLODJMG-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.48
Rot. Bonds5

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

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 46508076) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
PubChem CID46508076
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(Cl)s2)n(-c2ccccc2)c1C
InChIInChI=1S/C20H16ClN3O3S/c1-12-13(2)24(14-6-4-3-5-7-14)19(15(12)10-22)23-18(25)11-27-20(26)16-8-9-17(21)28-16/h3-9H,11H2,1-2H3,(H,23,25)
InChIKeyZZPURSGPLODJMG-UHFFFAOYSA-N
XLogP4.48
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate with MolForge

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Related Compounds

[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] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16594766
[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-methylbenzoate
CID 16596284
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 16601945
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate
CID 16595747
[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] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16596629
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16591543
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16600047
[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] 2-(dimethylamino)-5-nitrobenzoate
CID 55487385

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate (CID 46508076) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(Cl)s2)n(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is ZZPURSGPLODJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-12-13(2)24(14-6-4-3-5-7-14)19(15(12)10-22)23-18(25)11-27-20(26)16-8-9-17(21)28-16/h3-9H,11H2,1-2H3,(H,23,25).
What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 413.89 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 46508076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).