4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one

C19H15N3O4S — CID 51049228

IUPAC4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)Cn3nc(-c4cccs4)ccc3=O)cc21
InChIInChI=1S/C19H15N3O4S/c1-21-14-9-12(4-6-16(14)26-11-19(21)25)15(23)10-22-18(24)7-5-13(20-22)17-3-2-8-27-17/h2-9H,10-11H2,1H3
InChIKeyFUQXEVQZNMCOEU-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.21
Rot. Bonds4

About 4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one

4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one (PubChem CID 51049228) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one
PubChem CID51049228
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)Cn3nc(-c4cccs4)ccc3=O)cc21
InChIInChI=1S/C19H15N3O4S/c1-21-14-9-12(4-6-16(14)26-11-19(21)25)15(23)10-22-18(24)7-5-13(20-22)17-3-2-8-27-17/h2-9H,10-11H2,1H3
InChIKeyFUQXEVQZNMCOEU-UHFFFAOYSA-N
XLogP2.21
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one (CID 51049228) is 4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)Cn3nc(-c4cccs4)ccc3=O)cc21.
What is the InChIKey of 4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one?
The InChIKey is FUQXEVQZNMCOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-21-14-9-12(4-6-16(14)26-11-19(21)25)15(23)10-22-18(24)7-5-13(20-22)17-3-2-8-27-17/h2-9H,10-11H2,1H3.
What are the key properties of 4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one?
4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one has a molecular weight of 381.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 51049228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).