2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide

C21H20ClN3O3S — CID 46383766

IUPAC2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)Sc1ccc(=O)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C21H20ClN3O3S/c1-13-8-9-15(12-16(13)22)25-20(26)11-10-19(24-25)29-14(2)21(27)23-17-6-4-5-7-18(17)28-3/h4-12,14H,1-3H3,(H,23,27)
InChIKeyPLFCBGBDPYWNEZ-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.32
Rot. Bonds6

About 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide

2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide (PubChem CID 46383766) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
PubChem CID46383766
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)Sc1ccc(=O)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C21H20ClN3O3S/c1-13-8-9-15(12-16(13)22)25-20(26)11-10-19(24-25)29-14(2)21(27)23-17-6-4-5-7-18(17)28-3/h4-12,14H,1-3H3,(H,23,27)
InChIKeyPLFCBGBDPYWNEZ-UHFFFAOYSA-N
XLogP4.32
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methylphenyl)propanamide
CID 46383738
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383711
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 92881922
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 92881875
(2R)-N-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881820
N-(3-chloro-2-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383694
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 92881914
(2R)-N-(3-chloro-4-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881812
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 92881948
(2R)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-fluorophenyl)propanamide
CID 92881800
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 92881918
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92881958

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide (CID 46383766) is 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)C(C)Sc1ccc(=O)n(-c2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide?
The InChIKey is PLFCBGBDPYWNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-13-8-9-15(12-16(13)22)25-20(26)11-10-19(24-25)29-14(2)21(27)23-17-6-4-5-7-18(17)28-3/h4-12,14H,1-3H3,(H,23,27).
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide?
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide has a molecular weight of 429.93 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 46383766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).