2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile

C20H15FN2OS — CID 4829580

IUPAC2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile
SMILESCc1cc(C(=O)C(C#N)=Cc2cccs2)c(C)n1-c1ccccc1F
InChIInChI=1S/C20H15FN2OS/c1-13-10-17(14(2)23(13)19-8-4-3-7-18(19)21)20(24)15(12-22)11-16-6-5-9-25-16/h3-11H,1-2H3
InChIKeyMKEOJMYBHWKTPG-UHFFFAOYSA-N
MW350.42 g/mol
LogP5.08
Rot. Bonds4

About 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile

2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 4829580) has the molecular formula C20H15FN2OS and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile
PubChem CID4829580
Molecular FormulaC20H15FN2OS
Molecular Weight350.42 g/mol
Exact Mass350.09
IUPAC Name2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile
SMILESCc1cc(C(=O)C(C#N)=Cc2cccs2)c(C)n1-c1ccccc1F
InChIInChI=1S/C20H15FN2OS/c1-13-10-17(14(2)23(13)19-8-4-3-7-18(19)21)20(24)15(12-22)11-16-6-5-9-25-16/h3-11H,1-2H3
InChIKeyMKEOJMYBHWKTPG-UHFFFAOYSA-N
XLogP5.08
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
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

6-Cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
CID 2308471
N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 2102349
1-Methyl-5-[4-(thien-2-ylcarbonyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 24987375
(E)-2-Cyano-3-[1-(2-fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-N-thiophen-2-ylmethyl-acrylamide
CID 1405179
2-({2-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}thio)-4,6-dimethylnicotinonitrile
CID 2132437
6-Cyclopropyl-4-(2-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
CID 2307119
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 8088850
3-[1-(2-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile
CID 2321970
3-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-3-oxopropanenitrile
CID 1491246
2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2373883
2-({2-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 8895203
1-(1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((5-methyl-1,3,4-thiadiazol-2-yl)thio)ethanone
CID 984027

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile (CID 4829580) is 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile is Cc1cc(C(=O)C(C#N)=Cc2cccs2)c(C)n1-c1ccccc1F.
What is the InChIKey of 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is MKEOJMYBHWKTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2OS/c1-13-10-17(14(2)23(13)19-8-4-3-7-18(19)21)20(24)15(12-22)11-16-6-5-9-25-16/h3-11H,1-2H3.
What are the key properties of 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile?
2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 350.42 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 4829580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).