3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile

C19H11F3N2O3S2 — CID 2821112

IUPAC3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
SMILESN#CC(=Cc1sccc1Oc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H11F3N2O3S2/c20-19(21,22)13-6-7-18(24-12-13)29(25,26)15(11-23)10-17-16(8-9-28-17)27-14-4-2-1-3-5-14/h1-10,12H
InChIKeyIZCZSPHUNYRJSH-UHFFFAOYSA-N
MW436.44 g/mol
LogP5.29
Rot. Bonds5

About 3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile

3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile (PubChem CID 2821112) has the molecular formula C19H11F3N2O3S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
PubChem CID2821112
Molecular FormulaC19H11F3N2O3S2
Molecular Weight436.44 g/mol
Exact Mass436.02
IUPAC Name3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
SMILESN#CC(=Cc1sccc1Oc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H11F3N2O3S2/c20-19(21,22)13-6-7-18(24-12-13)29(25,26)15(11-23)10-17-16(8-9-28-17)27-14-4-2-1-3-5-14/h1-10,12H
InChIKeyIZCZSPHUNYRJSH-UHFFFAOYSA-N
XLogP5.29
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The IUPAC name of 3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile (CID 2821112) is 3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile.
What is the SMILES notation for 3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The canonical SMILES for 3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile is N#CC(=Cc1sccc1Oc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The InChIKey is IZCZSPHUNYRJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O3S2/c20-19(21,22)13-6-7-18(24-12-13)29(25,26)15(11-23)10-17-16(8-9-28-17)27-14-4-2-1-3-5-14/h1-10,12H.
What are the key properties of 3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile has a molecular weight of 436.44 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxythiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile is sourced from PubChem (CID 2821112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).