(2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile

C16H10F3NO2S — CID 98361339

IUPAC(2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESCc1ccc(C(=O)[C@@H](C#N)C(=O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H10F3NO2S/c1-9-5-6-13(23-9)15(22)12(8-20)14(21)10-3-2-4-11(7-10)16(17,18)19/h2-7,12H,1H3/t12-/m0/s1
InChIKeyNQZWDGCDHJJECM-LBPRGKRZSA-N
MW337.32 g/mol
LogP4.28
Rot. Bonds4

About (2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile

(2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 98361339) has the molecular formula C16H10F3NO2S and a molecular weight of 337.32 g/mol. Its IUPAC name is (2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
PubChem CID98361339
Molecular FormulaC16H10F3NO2S
Molecular Weight337.32 g/mol
Exact Mass337.04
IUPAC Name(2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
SMILESCc1ccc(C(=O)[C@@H](C#N)C(=O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H10F3NO2S/c1-9-5-6-13(23-9)15(22)12(8-20)14(21)10-3-2-4-11(7-10)16(17,18)19/h2-7,12H,1H3/t12-/m0/s1
InChIKeyNQZWDGCDHJJECM-LBPRGKRZSA-N
XLogP4.28
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of (2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile (CID 98361339) is (2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for (2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for (2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile is Cc1ccc(C(=O)[C@@H](C#N)C(=O)c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of (2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is NQZWDGCDHJJECM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H10F3NO2S/c1-9-5-6-13(23-9)15(22)12(8-20)14(21)10-3-2-4-11(7-10)16(17,18)19/h2-7,12H,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile?
(2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 337.32 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-methylthiophene-2-carbonyl)-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 98361339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).