4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

C18H17N3O2S — CID 67466124

IUPAC4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3cc(C)cs3)oc2c1
InChIInChI=1S/C18H17N3O2S/c1-3-11-8-16(22)20-21-17(11)12-4-5-13-14(7-12)23-18(19-13)15-6-10(2)9-24-15/h4-7,9,11H,3,8H2,1-2H3,(H,20,22)
InChIKeyXBOVDQOTNPNLDE-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.11
Rot. Bonds3

About 4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67466124) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67466124
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3cc(C)cs3)oc2c1
InChIInChI=1S/C18H17N3O2S/c1-3-11-8-16(22)20-21-17(11)12-4-5-13-14(7-12)23-18(19-13)15-6-10(2)9-24-15/h4-7,9,11H,3,8H2,1-2H3,(H,20,22)
InChIKeyXBOVDQOTNPNLDE-UHFFFAOYSA-N
XLogP4.11
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 67466124) is 4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is CCC1CC(=O)NN=C1c1ccc2nc(-c3cc(C)cs3)oc2c1.
What is the InChIKey of 4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is XBOVDQOTNPNLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-3-11-8-16(22)20-21-17(11)12-4-5-13-14(7-12)23-18(19-13)15-6-10(2)9-24-15/h4-7,9,11H,3,8H2,1-2H3,(H,20,22).
What are the key properties of 4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 339.42 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(4-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67466124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).