[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C27H26N4O5 — CID 24593514

IUPAC[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc3oc(C)c(C)c3C#N)c2C)cc1
InChIInChI=1S/C27H26N4O5/c1-6-34-23-9-7-22(8-10-23)31-16(2)11-20(18(31)4)12-21(13-28)27(33)35-15-25(32)30-26-24(14-29)17(3)19(5)36-26/h7-12H,6,15H2,1-5H3,(H,30,32)/b21-12+
InChIKeyTVUWNAYAZVQSKL-CIAFOILYSA-N
MW486.53 g/mol
LogP4.66
Rot. Bonds8

About [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 24593514) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID24593514
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc3oc(C)c(C)c3C#N)c2C)cc1
InChIInChI=1S/C27H26N4O5/c1-6-34-23-9-7-22(8-10-23)31-16(2)11-20(18(31)4)12-21(13-28)27(33)35-15-25(32)30-26-24(14-29)17(3)19(5)36-26/h7-12H,6,15H2,1-5H3,(H,30,32)/b21-12+
InChIKeyTVUWNAYAZVQSKL-CIAFOILYSA-N
XLogP4.66
TPSA130.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2488153
[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067
[2-(ethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2486949
[(1S)-1-cyanoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225205
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 31047515
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 24674454
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974025
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426
4-[3-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3792339
[2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 43036881
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 4845651
ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 50872524

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 24593514) is [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is CCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc3oc(C)c(C)c3C#N)c2C)cc1.
What is the InChIKey of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is TVUWNAYAZVQSKL-CIAFOILYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-6-34-23-9-7-22(8-10-23)31-16(2)11-20(18(31)4)12-21(13-28)27(33)35-15-25(32)30-26-24(14-29)17(3)19(5)36-26/h7-12H,6,15H2,1-5H3,(H,30,32)/b21-12+.
What are the key properties of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 486.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 24593514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).