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

C19H21N3O3S — CID 22514052

IUPAC2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1nn(C(C)C(=O)NCC2CCCO2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C19H21N3O3S/c1-11-17-16(14-7-3-4-8-15(14)26-17)19(24)22(21-11)12(2)18(23)20-10-13-6-5-9-25-13/h3-4,7-8,12-13H,5-6,9-10H2,1-2H3,(H,20,23)
InChIKeyVYEJWWWSHYWHOZ-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.78
Rot. Bonds4

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

2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 22514052) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID22514052
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1nn(C(C)C(=O)NCC2CCCO2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C19H21N3O3S/c1-11-17-16(14-7-3-4-8-15(14)26-17)19(24)22(21-11)12(2)18(23)20-10-13-6-5-9-25-13/h3-4,7-8,12-13H,5-6,9-10H2,1-2H3,(H,20,23)
InChIKeyVYEJWWWSHYWHOZ-UHFFFAOYSA-N
XLogP2.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.78
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)butanamide
CID 22514156
N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514024
(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-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 22514179
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 122278741
(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 92678948
2-(4-bromo-3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 19533299
3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46256385
N-(oxolan-2-ylmethyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101082
N-cycloheptyl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
CID 22513943
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
CID 22514201

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)propanamide?
The IUPAC name of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide (CID 22514052) is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide is Cc1nn(C(C)C(=O)NCC2CCCO2)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is VYEJWWWSHYWHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11-17-16(14-7-3-4-8-15(14)26-17)19(24)22(21-11)12(2)18(23)20-10-13-6-5-9-25-13/h3-4,7-8,12-13H,5-6,9-10H2,1-2H3,(H,20,23).
What are the key properties of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide?
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 371.46 g/mol, XLogP of 2.78, 4 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)propanamide is sourced from PubChem (CID 22514052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).