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

C21H18FN3OS — CID 1405179

IUPAC(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H18FN3OS/c1-14-10-16(15(2)25(14)20-8-4-3-7-19(20)22)11-17(12-23)21(26)24-13-18-6-5-9-27-18/h3-11H,13H2,1-2H3,(H,24,26)/b17-11+
InChIKeyYUVZHFNSYKQLIJ-GZTJUZNOSA-N
MW379.46 g/mol
LogP4.52
Rot. Bonds5

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

(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 1405179) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID1405179
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H18FN3OS/c1-14-10-16(15(2)25(14)20-8-4-3-7-19(20)22)11-17(12-23)21(26)24-13-18-6-5-9-27-18/h3-11H,13H2,1-2H3,(H,24,26)/b17-11+
InChIKeyYUVZHFNSYKQLIJ-GZTJUZNOSA-N
XLogP4.52
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.52
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-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851134
(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
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
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
(E)-N-benzyl-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 1278873
(E)-2-cyano-3-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 126201597
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165
2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3954868
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3871464
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1276415

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 1405179) is (E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F.
What is the InChIKey of (E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is YUVZHFNSYKQLIJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-14-10-16(15(2)25(14)20-8-4-3-7-19(20)22)11-17(12-23)21(26)24-13-18-6-5-9-27-18/h3-11H,13H2,1-2H3,(H,24,26)/b17-11+.
What are the key properties of (E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 1405179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).