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

C18H17N3O2S — CID 54590934

IUPAC4-ethyl-3-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(C)s3)oc2c1
InChIInChI=1S/C18H17N3O2S/c1-3-11-9-16(22)20-21-17(11)12-5-6-13-14(8-12)23-18(19-13)15-7-4-10(2)24-15/h4-8,11H,3,9H2,1-2H3,(H,20,22)
InChIKeyJHAAWJSAWHKMHF-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.11
Rot. Bonds3

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

4-ethyl-3-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 54590934) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-ethyl-3-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-ethyl-3-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID54590934
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name4-ethyl-3-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(C)s3)oc2c1
InChIInChI=1S/C18H17N3O2S/c1-3-11-9-16(22)20-21-17(11)12-5-6-13-14(8-12)23-18(19-13)15-7-4-10(2)24-15/h4-8,11H,3,9H2,1-2H3,(H,20,22)
InChIKeyJHAAWJSAWHKMHF-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

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

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Related Compounds

Fluorescent brightener 184
CID 292429
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 25188505
4-(6-Methyl-benzooxazol-2-ylmethyl)-phenylamine
CID 648914
N-(2-phenyl-1,3-benzoxazol-5-yl)thiophene-2-carboxamide
CID 401588
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 889089
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2-thienyl)acetamide
CID 839576
N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-thienyl)acetamide
CID 1026560
2-(1,3-Benzoxazol-2-ylthio)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4068843
2-(benzo[d]oxazol-2-ylthio)-1-(5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 4462553
2-(1,3-Benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(2-thienyl)-2-propen-1-one
CID 5735148
(Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 7231881
(2Z)-2-benzoxazol-2-yl-1-[4-(methylethoxy)phenyl]-3-(2-thienyl)prop-2-en-1-one
CID 7345167

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-ethyl-3-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 54590934) is 4-ethyl-3-[2-(5-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-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-ethyl-3-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is CCC1CC(=O)NN=C1c1ccc2nc(-c3ccc(C)s3)oc2c1.
What is the InChIKey of 4-ethyl-3-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is JHAAWJSAWHKMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-3-11-9-16(22)20-21-17(11)12-5-6-13-14(8-12)23-18(19-13)15-7-4-10(2)24-15/h4-8,11H,3,9H2,1-2H3,(H,20,22).
What are the key properties of 4-ethyl-3-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
4-ethyl-3-[2-(5-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-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 54590934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).