2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C23H17F3N2O5S — CID 1301855

IUPAC2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)c3ccc(O)c(O)c3)n2)cc1OC
InChIInChI=1S/C23H17F3N2O5S/c1-32-20-6-4-12(8-21(20)33-2)16-9-15(23(24,25)26)14(10-27)22(28-16)34-11-19(31)13-3-5-17(29)18(30)7-13/h3-9,29-30H,11H2,1-2H3
InChIKeyVXMPGKPOZNCAKI-UHFFFAOYSA-N
MW490.46 g/mol
LogP5.04
Rot. Bonds7

About 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1301855) has the molecular formula C23H17F3N2O5S and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1301855
Molecular FormulaC23H17F3N2O5S
Molecular Weight490.46 g/mol
Exact Mass490.08
IUPAC Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)c3ccc(O)c(O)c3)n2)cc1OC
InChIInChI=1S/C23H17F3N2O5S/c1-32-20-6-4-12(8-21(20)33-2)16-9-15(23(24,25)26)14(10-27)22(28-16)34-11-19(31)13-3-5-17(29)18(30)7-13/h3-9,29-30H,11H2,1-2H3
InChIKeyVXMPGKPOZNCAKI-UHFFFAOYSA-N
XLogP5.04
TPSA112.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1301855) is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)c3ccc(O)c(O)c3)n2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VXMPGKPOZNCAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O5S/c1-32-20-6-4-12(8-21(20)33-2)16-9-15(23(24,25)26)14(10-27)22(28-16)34-11-19(31)13-3-5-17(29)18(30)7-13/h3-9,29-30H,11H2,1-2H3.
What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 490.46 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1301855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).