[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C21H19N3O4S — CID 8782844

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)NCCSc1ccccc1
InChIInChI=1S/C21H19N3O4S/c1-15-19(17(13-22)20(28-15)24-10-5-6-11-24)21(26)27-14-18(25)23-9-12-29-16-7-3-2-4-8-16/h2-8,10-11H,9,12,14H2,1H3,(H,23,25)
InChIKeyRYXIJEQAQONUSH-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.32
Rot. Bonds8

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782844) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782844
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)NCCSc1ccccc1
InChIInChI=1S/C21H19N3O4S/c1-15-19(17(13-22)20(28-15)24-10-5-6-11-24)21(26)27-14-18(25)23-9-12-29-16-7-3-2-4-8-16/h2-8,10-11H,9,12,14H2,1H3,(H,23,25)
InChIKeyRYXIJEQAQONUSH-UHFFFAOYSA-N
XLogP3.32
TPSA97.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782520
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 27563027
[2-(3-acetamidoanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782601
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782701
[2-(cyclopentylamino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782522
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782524
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782526
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782653
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782648
(2-oxo-2-piperidin-1-ylethyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782563
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782588
4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 111471557

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782844) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is RYXIJEQAQONUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-15-19(17(13-22)20(28-15)24-10-5-6-11-24)21(26)27-14-18(25)23-9-12-29-16-7-3-2-4-8-16/h2-8,10-11H,9,12,14H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).