2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide

C22H20N4O2S — CID 1021385

IUPAC2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)C(C#N)=Cc2ccc(Sc3nc(C)cc(C)n3)o2)c1
InChIInChI=1S/C22H20N4O2S/c1-13-5-6-14(2)19(9-13)26-21(27)17(12-23)11-18-7-8-20(28-18)29-22-24-15(3)10-16(4)25-22/h5-11H,1-4H3,(H,26,27)
InChIKeyLFXVLJXJXNQLSS-UHFFFAOYSA-N
MW404.50 g/mol
LogP5.00
Rot. Bonds5

About 2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide

2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide (PubChem CID 1021385) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide
PubChem CID1021385
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)C(C#N)=Cc2ccc(Sc3nc(C)cc(C)n3)o2)c1
InChIInChI=1S/C22H20N4O2S/c1-13-5-6-14(2)19(9-13)26-21(27)17(12-23)11-18-7-8-20(28-18)29-22-24-15(3)10-16(4)25-22/h5-11H,1-4H3,(H,26,27)
InChIKeyLFXVLJXJXNQLSS-UHFFFAOYSA-N
XLogP5.00
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17373303
(E)-2-cyano-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 126152982
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 18863426
(E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 126125133
2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 1366613
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 2261843
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 698844
2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 3489299
(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917583
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 4557075
(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846082

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide (CID 1021385) is 2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide is Cc1ccc(C)c(NC(=O)C(C#N)=Cc2ccc(Sc3nc(C)cc(C)n3)o2)c1.
What is the InChIKey of 2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide?
The InChIKey is LFXVLJXJXNQLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-13-5-6-14(2)19(9-13)26-21(27)17(12-23)11-18-7-8-20(28-18)29-22-24-15(3)10-16(4)25-22/h5-11H,1-4H3,(H,26,27).
What are the key properties of 2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide?
2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide has a molecular weight of 404.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,5-dimethylphenyl)-3-[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]prop-2-enamide is sourced from PubChem (CID 1021385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).