2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide

C19H13F2N3O3S — CID 7502906

IUPAC2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide
SMILESO=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1ccc(F)cc1F
InChIInChI=1S/C19H13F2N3O3S/c20-12-2-3-15(13(21)8-12)22-18(25)9-28-19-6-4-14(23-24-19)11-1-5-16-17(7-11)27-10-26-16/h1-8H,9-10H2,(H,22,25)
InChIKeyQTKJBLRWRDMIFO-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.88
Rot. Bonds5

About 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide (PubChem CID 7502906) has the molecular formula C19H13F2N3O3S and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide
PubChem CID7502906
Molecular FormulaC19H13F2N3O3S
Molecular Weight401.39 g/mol
Exact Mass401.06
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide
SMILESO=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1ccc(F)cc1F
InChIInChI=1S/C19H13F2N3O3S/c20-12-2-3-15(13(21)8-12)22-18(25)9-28-19-6-4-14(23-24-19)11-1-5-16-17(7-11)27-10-26-16/h1-8H,9-10H2,(H,22,25)
InChIKeyQTKJBLRWRDMIFO-UHFFFAOYSA-N
XLogP3.88
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide 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 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide (CID 7502906) is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide is O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide?
The InChIKey is QTKJBLRWRDMIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O3S/c20-12-2-3-15(13(21)8-12)22-18(25)9-28-19-6-4-14(23-24-19)11-1-5-16-17(7-11)27-10-26-16/h1-8H,9-10H2,(H,22,25).
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide?
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide has a molecular weight of 401.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 7502906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).