2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one

C20H17N3O3S — CID 95799144

IUPAC2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one
SMILESCOc1ccc(Cn2nc(-c3cccs3)c(-c3cc(C)no3)cc2=O)cc1
InChIInChI=1S/C20H17N3O3S/c1-13-10-17(26-22-13)16-11-19(24)23(21-20(16)18-4-3-9-27-18)12-14-5-7-15(25-2)8-6-14/h3-11H,12H2,1-2H3
InChIKeyWTQVIHRXMVJEMM-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.99
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one

2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one (PubChem CID 95799144) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one
PubChem CID95799144
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one
SMILESCOc1ccc(Cn2nc(-c3cccs3)c(-c3cc(C)no3)cc2=O)cc1
InChIInChI=1S/C20H17N3O3S/c1-13-10-17(26-22-13)16-11-19(24)23(21-20(16)18-4-3-9-27-18)12-14-5-7-15(25-2)8-6-14/h3-11H,12H2,1-2H3
InChIKeyWTQVIHRXMVJEMM-UHFFFAOYSA-N
XLogP3.99
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one (CID 95799144) is 2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one is COc1ccc(Cn2nc(-c3cccs3)c(-c3cc(C)no3)cc2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is WTQVIHRXMVJEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-13-10-17(26-22-13)16-11-19(24)23(21-20(16)18-4-3-9-27-18)12-14-5-7-15(25-2)8-6-14/h3-11H,12H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one?
2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 379.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 95799144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).