2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone

C20H18N2O3S — CID 7205820

IUPAC2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone
SMILESCOc1ccc(-c2ccc(SCC(=O)c3ccccc3)nn2)cc1OC
InChIInChI=1S/C20H18N2O3S/c1-24-18-10-8-15(12-19(18)25-2)16-9-11-20(22-21-16)26-13-17(23)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3
InChIKeyKAXBUVSEPSUHHR-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.14
Rot. Bonds7

About 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone

2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone (PubChem CID 7205820) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone
PubChem CID7205820
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone
SMILESCOc1ccc(-c2ccc(SCC(=O)c3ccccc3)nn2)cc1OC
InChIInChI=1S/C20H18N2O3S/c1-24-18-10-8-15(12-19(18)25-2)16-9-11-20(22-21-16)26-13-17(23)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3
InChIKeyKAXBUVSEPSUHHR-UHFFFAOYSA-N
XLogP4.14
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone (CID 7205820) is 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone is COc1ccc(-c2ccc(SCC(=O)c3ccccc3)nn2)cc1OC.
What is the InChIKey of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone?
The InChIKey is KAXBUVSEPSUHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-24-18-10-8-15(12-19(18)25-2)16-9-11-20(22-21-16)26-13-17(23)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3.
What are the key properties of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone?
2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone has a molecular weight of 366.44 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 7205820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).