4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one

C16H11N3O2S — CID 119057319

IUPAC4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one
SMILESCC1=CC(=O)N=NC1c1ccc2nc(-c3cccs3)oc2c1
InChIInChI=1S/C16H11N3O2S/c1-9-7-14(20)18-19-15(9)10-4-5-11-12(8-10)21-16(17-11)13-3-2-6-22-13/h2-8,15H,1H3
InChIKeyHGLJYDHMHAICFG-UHFFFAOYSA-N
MW309.35 g/mol
LogP4.54
Rot. Bonds2

About 4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one

4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one (PubChem CID 119057319) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one
PubChem CID119057319
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one
SMILESCC1=CC(=O)N=NC1c1ccc2nc(-c3cccs3)oc2c1
InChIInChI=1S/C16H11N3O2S/c1-9-7-14(20)18-19-15(9)10-4-5-11-12(8-10)21-16(17-11)13-3-2-6-22-13/h2-8,15H,1H3
InChIKeyHGLJYDHMHAICFG-UHFFFAOYSA-N
XLogP4.54
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one (CID 119057319) is 4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one is CC1=CC(=O)N=NC1c1ccc2nc(-c3cccs3)oc2c1.
What is the InChIKey of 4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one?
The InChIKey is HGLJYDHMHAICFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-9-7-14(20)18-19-15(9)10-4-5-11-12(8-10)21-16(17-11)13-3-2-6-22-13/h2-8,15H,1H3.
What are the key properties of 4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one?
4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one has a molecular weight of 309.35 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-thiophen-2-yl-1,3-benzoxazol-6-yl)-3H-pyridazin-6-one is sourced from PubChem (CID 119057319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).