1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone

C19H13BrN2O3S — CID 51363306

IUPAC1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccc(Br)cc2)nn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H13BrN2O3S/c20-14-4-1-12(2-5-14)15-6-8-19(22-21-15)26-10-16(23)13-3-7-17-18(9-13)25-11-24-17/h1-9H,10-11H2
InChIKeyXVYIVGBWSHXIAB-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.61
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone (PubChem CID 51363306) has the molecular formula C19H13BrN2O3S and a molecular weight of 429.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone
PubChem CID51363306
Molecular FormulaC19H13BrN2O3S
Molecular Weight429.30 g/mol
Exact Mass427.98
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccc(Br)cc2)nn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H13BrN2O3S/c20-14-4-1-12(2-5-14)15-6-8-19(22-21-15)26-10-16(23)13-3-7-17-18(9-13)25-11-24-17/h1-9H,10-11H2
InChIKeyXVYIVGBWSHXIAB-UHFFFAOYSA-N
XLogP4.61
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-cyclopentylacetamide
CID 7206275
2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanyl-1-morpholin-4-ylethanone
CID 7206160
3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine
CID 7502887
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 8543370
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7206319
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 8543348
1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone
CID 82810494
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 5173797
1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone
CID 64639499
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide
CID 16813518
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 7672479
3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
CID 7672483

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone (CID 51363306) is 1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone is O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone?
The InChIKey is XVYIVGBWSHXIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O3S/c20-14-4-1-12(2-5-14)15-6-8-19(22-21-15)26-10-16(23)13-3-7-17-18(9-13)25-11-24-17/h1-9H,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone has a molecular weight of 429.30 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone is sourced from PubChem (CID 51363306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).