N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide

C21H20ClN3O2S — CID 46383681

IUPACN-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nc(SC(C)C(=O)Nc3ccc(Cl)cc3)ccc2=O)cc1C
InChIInChI=1S/C21H20ClN3O2S/c1-13-4-9-18(12-14(13)2)25-20(26)11-10-19(24-25)28-15(3)21(27)23-17-7-5-16(22)6-8-17/h4-12,15H,1-3H3,(H,23,27)
InChIKeyCLQJYYLPXQHQAR-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.62
Rot. Bonds5

About N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide

N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide (PubChem CID 46383681) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
PubChem CID46383681
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC NameN-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nc(SC(C)C(=O)Nc3ccc(Cl)cc3)ccc2=O)cc1C
InChIInChI=1S/C21H20ClN3O2S/c1-13-4-9-18(12-14(13)2)25-20(26)11-10-19(24-25)28-15(3)21(27)23-17-7-5-16(22)6-8-17/h4-12,15H,1-3H3,(H,23,27)
InChIKeyCLQJYYLPXQHQAR-UHFFFAOYSA-N
XLogP4.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-chloro-4-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881812
(2R)-N-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881774
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 92881875
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 92881914
N-(3-chloro-2-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383694
(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 92881800
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383711
(2R)-N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7661558
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 92881948
(2R)-N-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881820
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methylphenyl)propanamide
CID 46383738
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 46383766

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide (CID 46383681) is N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide is Cc1ccc(-n2nc(SC(C)C(=O)Nc3ccc(Cl)cc3)ccc2=O)cc1C.
What is the InChIKey of N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
The InChIKey is CLQJYYLPXQHQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-13-4-9-18(12-14(13)2)25-20(26)11-10-19(24-25)28-15(3)21(27)23-17-7-5-16(22)6-8-17/h4-12,15H,1-3H3,(H,23,27).
What are the key properties of N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide?
N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide has a molecular weight of 413.93 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide is sourced from PubChem (CID 46383681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).