3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C17H20N2O3S — CID 23035243

IUPAC3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCOc1cc2cc(C3=NNC(=O)CC3C)sc2cc1OCC
InChIInChI=1S/C17H20N2O3S/c1-4-21-12-7-11-8-15(17-10(3)6-16(20)18-19-17)23-14(11)9-13(12)22-5-2/h7-10H,4-6H2,1-3H3,(H,18,20)
InChIKeyFQEOYZLGJYDUMO-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.56
Rot. Bonds5

About 3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 23035243) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID23035243
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCOc1cc2cc(C3=NNC(=O)CC3C)sc2cc1OCC
InChIInChI=1S/C17H20N2O3S/c1-4-21-12-7-11-8-15(17-10(3)6-16(20)18-19-17)23-14(11)9-13(12)22-5-2/h7-10H,4-6H2,1-3H3,(H,18,20)
InChIKeyFQEOYZLGJYDUMO-UHFFFAOYSA-N
XLogP3.56
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 23035243) is 3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CCOc1cc2cc(C3=NNC(=O)CC3C)sc2cc1OCC.
What is the InChIKey of 3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FQEOYZLGJYDUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-21-12-7-11-8-15(17-10(3)6-16(20)18-19-17)23-14(11)9-13(12)22-5-2/h7-10H,4-6H2,1-3H3,(H,18,20).
What are the key properties of 3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 332.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-diethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 23035243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).