(3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone

C20H13F4NO3S — CID 14823230

IUPAC(3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(Sc3c(F)c(F)cc(F)c3F)nc2)cc1OC
InChIInChI=1S/C20H13F4NO3S/c1-27-14-5-3-10(7-15(14)28-2)19(26)11-4-6-16(25-9-11)29-20-17(23)12(21)8-13(22)18(20)24/h3-9H,1-2H3
InChIKeyKASLIXBOSZZLAG-UHFFFAOYSA-N
MW423.39 g/mol
LogP5.04
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone

(3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone (PubChem CID 14823230) has the molecular formula C20H13F4NO3S and a molecular weight of 423.39 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone
PubChem CID14823230
Molecular FormulaC20H13F4NO3S
Molecular Weight423.39 g/mol
Exact Mass423.06
IUPAC Name(3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(Sc3c(F)c(F)cc(F)c3F)nc2)cc1OC
InChIInChI=1S/C20H13F4NO3S/c1-27-14-5-3-10(7-15(14)28-2)19(26)11-4-6-16(25-9-11)29-20-17(23)12(21)8-13(22)18(20)24/h3-9H,1-2H3
InChIKeyKASLIXBOSZZLAG-UHFFFAOYSA-N
XLogP5.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone (CID 14823230) is (3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone is COc1ccc(C(=O)c2ccc(Sc3c(F)c(F)cc(F)c3F)nc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone?
The InChIKey is KASLIXBOSZZLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4NO3S/c1-27-14-5-3-10(7-15(14)28-2)19(26)11-4-6-16(25-9-11)29-20-17(23)12(21)8-13(22)18(20)24/h3-9H,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone?
(3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone has a molecular weight of 423.39 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[6-(2,3,5,6-tetrafluorophenyl)sulfanyl-3-pyridinyl]methanone is sourced from PubChem (CID 14823230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).