2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide

C20H23N3O3S — CID 22514156

IUPAC2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide
SMILESCCC(C(=O)NCC1CCCO1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C20H23N3O3S/c1-3-15(19(24)21-11-13-7-6-10-26-13)23-20(25)17-14-8-4-5-9-16(14)27-18(17)12(2)22-23/h4-5,8-9,13,15H,3,6-7,10-11H2,1-2H3,(H,21,24)
InChIKeyJFFQPYAEEVGZGD-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.17
Rot. Bonds5

About 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide

2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 22514156) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide
PubChem CID22514156
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide
SMILESCCC(C(=O)NCC1CCCO1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C20H23N3O3S/c1-3-15(19(24)21-11-13-7-6-10-26-13)23-20(25)17-14-8-4-5-9-16(14)27-18(17)12(2)22-23/h4-5,8-9,13,15H,3,6-7,10-11H2,1-2H3,(H,21,24)
InChIKeyJFFQPYAEEVGZGD-UHFFFAOYSA-N
XLogP3.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 22514052
(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 92678948
N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514128
N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514024
N-cycloheptyl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
CID 22513943
(2S)-N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 92678926
3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46256385
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 776917
2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3128939
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 22514011
2-naphthalen-1-yloxy-N-(oxolan-2-ylmethyl)butanamide
CID 43907567
1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 97352945

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide (CID 22514156) is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide is CCC(C(=O)NCC1CCCO1)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is JFFQPYAEEVGZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-15(19(24)21-11-13-7-6-10-26-13)23-20(25)17-14-8-4-5-9-16(14)27-18(17)12(2)22-23/h4-5,8-9,13,15H,3,6-7,10-11H2,1-2H3,(H,21,24).
What are the key properties of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 385.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 22514156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).