(E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide

C22H20BrN3OS — CID 94851134

IUPAC(E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCc1cc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3cccs3)c2C)ccc1Br
InChIInChI=1S/C22H20BrN3OS/c1-14-9-19(6-7-21(14)23)26-15(2)10-17(16(26)3)11-18(12-24)22(27)25-13-20-5-4-8-28-20/h4-11H,13H2,1-3H3,(H,25,27)/b18-11+
InChIKeyPIIWPRUWUUPOCE-WOJGMQOQSA-N
MW454.39 g/mol
LogP5.45
Rot. Bonds5

About (E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 94851134) has the molecular formula C22H20BrN3OS and a molecular weight of 454.39 g/mol. Its IUPAC name is (E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID94851134
Molecular FormulaC22H20BrN3OS
Molecular Weight454.39 g/mol
Exact Mass453.05
IUPAC Name(E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCc1cc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3cccs3)c2C)ccc1Br
InChIInChI=1S/C22H20BrN3OS/c1-14-9-19(6-7-21(14)23)26-15(2)10-17(16(26)3)11-18(12-24)22(27)25-13-20-5-4-8-28-20/h4-11H,13H2,1-3H3,(H,25,27)/b18-11+
InChIKeyPIIWPRUWUUPOCE-WOJGMQOQSA-N
XLogP5.45
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(E)-3-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851116
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 3138112
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1405179
methyl 2-[3-[(E)-2-cyano-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 126203211
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851061
(Z)-3-[5-bromo-4-(diethylamino)-2-methoxyphenyl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1073588
(E)-2-cyano-3-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 126201597
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5344688
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126011231
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 55688631
methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3143922
methyl 3-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1141726

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 94851134) is (E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is Cc1cc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3cccs3)c2C)ccc1Br.
What is the InChIKey of (E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is PIIWPRUWUUPOCE-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H20BrN3OS/c1-14-9-19(6-7-21(14)23)26-15(2)10-17(16(26)3)11-18(12-24)22(27)25-13-20-5-4-8-28-20/h4-11H,13H2,1-3H3,(H,25,27)/b18-11+.
What are the key properties of (E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 454.39 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 94851134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).