2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone

C18H21N3O3S — CID 649759

IUPAC2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2ccc(SCC(=O)N3CCCC3)nn2)cc1OC
InChIInChI=1S/C18H21N3O3S/c1-23-15-7-5-13(11-16(15)24-2)14-6-8-17(20-19-14)25-12-18(22)21-9-3-4-10-21/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKeyVCSBLUOZMMRJMH-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.88
Rot. Bonds6

About 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 649759) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID649759
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2ccc(SCC(=O)N3CCCC3)nn2)cc1OC
InChIInChI=1S/C18H21N3O3S/c1-23-15-7-5-13(11-16(15)24-2)14-6-8-17(20-19-14)25-12-18(22)21-9-3-4-10-21/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKeyVCSBLUOZMMRJMH-UHFFFAOYSA-N
XLogP2.88
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 7205866
N-(3-methoxybenzyl)-2-[(6-thien-2-ylpyridazin-3-yl)thio]acetamide
CID 16194270
Ethyl 4-(2-((6-(3,4-dimethoxyphenyl)pyridazin-3-yl)thio)acetyl)piperazine-1-carboxylate
CID 16194987
2-[[6-(3,4-Dimethoxyphenyl)-3-pyridazinyl]thio]-1-(4-morpholinyl)ethanone
CID 654821
N-Cyclohexyl-2-[6-(3,4-dimethoxy-phenyl)-pyridazin-3-ylsulfanyl]-acetamide
CID 3228003
2-[6-(3,4-Dimethoxy-phenyl)-pyridazin-3-ylsulfanyl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 3228046
N-(3,4-dimethoxyphenethyl)-2-((6-phenylpyridazin-3-yl)thio)acetamide
CID 3228049
N-cyclopentyl-2-((6-(3,4-dimethoxyphenyl)pyridazin-3-yl)thio)acetamide
CID 7205812
N-cyclopentyl-2-[6-(4-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205845
N-cyclohexyl-2-[[6-(4-ethoxyphenyl)-3-pyridazinyl]thio]acetamide
CID 7205933
2-((6-(4-Ethoxyphenyl)pyridazin-3-yl)thio)-1-morpholinoethanone
CID 7205954
N-cyclohexyl-2-((6-(3-methoxyphenyl)pyridazin-3-yl)thio)acetamide
CID 7206214

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 649759) is 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone is COc1ccc(-c2ccc(SCC(=O)N3CCCC3)nn2)cc1OC.
What is the InChIKey of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is VCSBLUOZMMRJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-23-15-7-5-13(11-16(15)24-2)14-6-8-17(20-19-14)25-12-18(22)21-9-3-4-10-21/h5-8,11H,3-4,9-10,12H2,1-2H3.
What are the key properties of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 359.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 649759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).