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

C16H18N2O3S — CID 23035236

IUPAC3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCOc1cc2cc(C3=NNC(=O)CC3C)sc2cc1OC
InChIInChI=1S/C16H18N2O3S/c1-4-21-12-6-10-7-14(22-13(10)8-11(12)20-3)16-9(2)5-15(19)17-18-16/h6-9H,4-5H2,1-3H3,(H,17,19)
InChIKeyFDJUWOKBQZXTDS-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.17
Rot. Bonds4

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

3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 23035236) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID23035236
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCOc1cc2cc(C3=NNC(=O)CC3C)sc2cc1OC
InChIInChI=1S/C16H18N2O3S/c1-4-21-12-6-10-7-14(22-13(10)8-11(12)20-3)16-9(2)5-15(19)17-18-16/h6-9H,4-5H2,1-3H3,(H,17,19)
InChIKeyFDJUWOKBQZXTDS-UHFFFAOYSA-N
XLogP3.17
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 23035236) is 3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CCOc1cc2cc(C3=NNC(=O)CC3C)sc2cc1OC.
What is the InChIKey of 3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FDJUWOKBQZXTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-21-12-6-10-7-14(22-13(10)8-11(12)20-3)16-9(2)5-15(19)17-18-16/h6-9H,4-5H2,1-3H3,(H,17,19).
What are the key properties of 3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 318.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-6-methoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 23035236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).