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

C22H20ClN3O2S — CID 22514130

IUPACN-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCCC(C(=O)NCc1ccc(Cl)cc1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C22H20ClN3O2S/c1-3-17(21(27)24-12-14-8-10-15(23)11-9-14)26-22(28)19-16-6-4-5-7-18(16)29-20(19)13(2)25-26/h4-11,17H,3,12H2,1-2H3,(H,24,27)
InChIKeyUDVUBPIPRFJEDY-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.84
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (PubChem CID 22514130) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
PubChem CID22514130
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCCC(C(=O)NCc1ccc(Cl)cc1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C22H20ClN3O2S/c1-3-17(21(27)24-12-14-8-10-15(23)11-9-14)26-22(28)19-16-6-4-5-7-18(16)29-20(19)13(2)25-26/h4-11,17H,3,12H2,1-2H3,(H,24,27)
InChIKeyUDVUBPIPRFJEDY-UHFFFAOYSA-N
XLogP4.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
(Z)-N-(2-(2-(1-(4-chlorophenyl)ethylidene)hydrazinyl)-2-oxoethyl)thiophene-2-carboxamide
CID 6049093
2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)-N-(2-phenylethyl)acetamide
CID 16016948
N-(3-bromobenzyl)-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)acetamide
CID 16016958
N-(4-methylbenzyl)-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)propanamide
CID 16016989
2-(4-Methyl-1-oxo[1]benzothieno[2,3-D]pyridazin-2(1H)-YL)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}propanamide
CID 16017016
N-cyclohexyl-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)propanamide
CID 16017018
N-(3-chloro-2-methylphenyl)-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanamide
CID 16017071
2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)-N-(2-phenylethyl)butanamide
CID 16017073
N~1~-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl]butanamide
CID 16017079
N-cyclohexyl-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanamide
CID 16017103
4-(4-Methyl-1-oxo[1]benzothieno[2,3-D]pyridazin-2(1H)-YL)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}butanamide
CID 16017195

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (CID 22514130) is N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is CCC(C(=O)NCc1ccc(Cl)cc1)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The InChIKey is UDVUBPIPRFJEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-3-17(21(27)24-12-14-8-10-15(23)11-9-14)26-22(28)19-16-6-4-5-7-18(16)29-20(19)13(2)25-26/h4-11,17H,3,12H2,1-2H3,(H,24,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide has a molecular weight of 425.94 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is sourced from PubChem (CID 22514130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).