3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile

C15H12FNOS — CID 65239105

IUPAC3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCc1cc(C(=O)C(C#N)c2ccc(F)cc2)sc1C
InChIInChI=1S/C15H12FNOS/c1-9-7-14(19-10(9)2)15(18)13(8-17)11-3-5-12(16)6-4-11/h3-7,13H,1-2H3
InChIKeyFPZWMBPKBDWGGZ-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.99
Rot. Bonds3

About 3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile

3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile (PubChem CID 65239105) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
PubChem CID65239105
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESCc1cc(C(=O)C(C#N)c2ccc(F)cc2)sc1C
InChIInChI=1S/C15H12FNOS/c1-9-7-14(19-10(9)2)15(18)13(8-17)11-3-5-12(16)6-4-11/h3-7,13H,1-2H3
InChIKeyFPZWMBPKBDWGGZ-UHFFFAOYSA-N
XLogP3.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-4-methylthiophen-2-yl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 79977531
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43156947
3-(5-bromo-4-methylthiophen-2-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 79990794
3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 82798200
3-(3-chloro-4-methylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 103402018
3-(2,5-dimethylfuran-3-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334213
(4,5-dimethylthiophen-2-yl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109363
3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 107982674
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
1-(4,5-dimethylthiophen-2-yl)-2-methylpropan-1-one
CID 114962093
2-(4-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156952
2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
CID 79693426

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile (CID 65239105) is 3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile is Cc1cc(C(=O)C(C#N)c2ccc(F)cc2)sc1C.
What is the InChIKey of 3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is FPZWMBPKBDWGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS/c1-9-7-14(19-10(9)2)15(18)13(8-17)11-3-5-12(16)6-4-11/h3-7,13H,1-2H3.
What are the key properties of 3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 273.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 65239105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).