(2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

C18H11FN2OS — CID 94809597

IUPAC(2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1sccc1-c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C18H11FN2OS/c19-13-6-4-12(5-7-13)14-8-10-23-18(14)17(22)15(11-20)16-3-1-2-9-21-16/h1-10,15H/t15-/m1/s1
InChIKeyQUDMKCPOHHYJIU-OAHLLOKOSA-N
MW322.36 g/mol
LogP4.44
Rot. Bonds4

About (2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

(2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 94809597) has the molecular formula C18H11FN2OS and a molecular weight of 322.36 g/mol. Its IUPAC name is (2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID94809597
Molecular FormulaC18H11FN2OS
Molecular Weight322.36 g/mol
Exact Mass322.06
IUPAC Name(2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1sccc1-c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C18H11FN2OS/c19-13-6-4-12(5-7-13)14-8-10-23-18(14)17(22)15(11-20)16-3-1-2-9-21-16/h1-10,15H/t15-/m1/s1
InChIKeyQUDMKCPOHHYJIU-OAHLLOKOSA-N
XLogP4.44
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of (2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (CID 94809597) is (2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for (2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for (2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is N#C[C@@H](C(=O)c1sccc1-c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of (2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is QUDMKCPOHHYJIU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H11FN2OS/c19-13-6-4-12(5-7-13)14-8-10-23-18(14)17(22)15(11-20)16-3-1-2-9-21-16/h1-10,15H/t15-/m1/s1.
What are the key properties of (2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
(2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 322.36 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(4-fluorophenyl)thiophen-2-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 94809597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).