3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one

C17H16N2O3S — CID 175672894

IUPAC3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one
SMILESCOc1ccc(-c2cc(Cc3cccs3)c(=O)[nH]n2)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-21-15-6-5-11(10-16(15)22-2)14-9-12(17(20)19-18-14)8-13-4-3-7-23-13/h3-7,9-10H,8H2,1-2H3,(H,19,20)
InChIKeyVJDTWBGSUJBJFP-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.11
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one

3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one (PubChem CID 175672894) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one
PubChem CID175672894
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one
SMILESCOc1ccc(-c2cc(Cc3cccs3)c(=O)[nH]n2)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-21-15-6-5-11(10-16(15)22-2)14-9-12(17(20)19-18-14)8-13-4-3-7-23-13/h3-7,9-10H,8H2,1-2H3,(H,19,20)
InChIKeyVJDTWBGSUJBJFP-UHFFFAOYSA-N
XLogP3.11
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one (CID 175672894) is 3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one is COc1ccc(-c2cc(Cc3cccs3)c(=O)[nH]n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one?
The InChIKey is VJDTWBGSUJBJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-21-15-6-5-11(10-16(15)22-2)14-9-12(17(20)19-18-14)8-13-4-3-7-23-13/h3-7,9-10H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one?
3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one has a molecular weight of 328.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175672894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).