1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine

C19H12N2O3S — CID 705874

IUPAC1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine
SMILESc1csc(-c2nnc(Oc3ccc4c(c3)OCO4)c3ccccc23)c1
InChIInChI=1S/C19H12N2O3S/c1-2-5-14-13(4-1)18(17-6-3-9-25-17)20-21-19(14)24-12-7-8-15-16(10-12)23-11-22-15/h1-10H,11H2
InChIKeyGGFMJBNUPJFEDO-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.88
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine

1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine (PubChem CID 705874) has the molecular formula C19H12N2O3S and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine
PubChem CID705874
Molecular FormulaC19H12N2O3S
Molecular Weight348.38 g/mol
Exact Mass348.06
IUPAC Name1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine
SMILESc1csc(-c2nnc(Oc3ccc4c(c3)OCO4)c3ccccc23)c1
InChIInChI=1S/C19H12N2O3S/c1-2-5-14-13(4-1)18(17-6-3-9-25-17)20-21-19(14)24-12-7-8-15-16(10-12)23-11-22-15/h1-10H,11H2
InChIKeyGGFMJBNUPJFEDO-UHFFFAOYSA-N
XLogP4.88
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine?
The IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine (CID 705874) is 1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine is c1csc(-c2nnc(Oc3ccc4c(c3)OCO4)c3ccccc23)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine?
The InChIKey is GGFMJBNUPJFEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3S/c1-2-5-14-13(4-1)18(17-6-3-9-25-17)20-21-19(14)24-12-7-8-15-16(10-12)23-11-22-15/h1-10H,11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine?
1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine has a molecular weight of 348.38 g/mol, XLogP of 4.88, 3 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-yloxy)-4-thiophen-2-ylphthalazine is sourced from PubChem (CID 705874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).