(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide

C21H20N4OS — CID 9030672

IUPAC(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3nccs3)c2C)c(C)c1
InChIInChI=1S/C21H20N4OS/c1-13-5-6-19(14(2)9-13)24-20(26)18(12-22)11-17-10-15(3)25(16(17)4)21-23-7-8-27-21/h5-11H,1-4H3,(H,24,26)/b18-11+
InChIKeyRQXBYQXDQISBAY-WOJGMQOQSA-N
MW376.49 g/mol
LogP4.71
Rot. Bonds4

About (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide (PubChem CID 9030672) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide
PubChem CID9030672
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3nccs3)c2C)c(C)c1
InChIInChI=1S/C21H20N4OS/c1-13-5-6-19(14(2)9-13)24-20(26)18(12-22)11-17-10-15(3)25(16(17)4)21-23-7-8-27-21/h5-11H,1-4H3,(H,24,26)/b18-11+
InChIKeyRQXBYQXDQISBAY-WOJGMQOQSA-N
XLogP4.71
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 9030970
propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 9032932
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 92954288
2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4678980
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 6294016
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 2094945
2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 4001492
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 2478301
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 7969019
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 4012103

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide (CID 9030672) is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3nccs3)c2C)c(C)c1.
What is the InChIKey of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide?
The InChIKey is RQXBYQXDQISBAY-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-13-5-6-19(14(2)9-13)24-20(26)18(12-22)11-17-10-15(3)25(16(17)4)21-23-7-8-27-21/h5-11H,1-4H3,(H,24,26)/b18-11+.
What are the key properties of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide?
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide has a molecular weight of 376.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 9030672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).