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

C19H24ClN3O3S — CID 46383754

IUPAC2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide
SMILESCCOCCCNC(=O)C(C)Sc1ccc(=O)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C19H24ClN3O3S/c1-4-26-11-5-10-21-19(25)14(3)27-17-8-9-18(24)23(22-17)15-7-6-13(2)16(20)12-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,21,25)
InChIKeyWQDXINGCESMGFJ-UHFFFAOYSA-N
MW409.94 g/mol
LogP3.22
Rot. Bonds9

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

2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide (PubChem CID 46383754) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide
PubChem CID46383754
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Name2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide
SMILESCCOCCCNC(=O)C(C)Sc1ccc(=O)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C19H24ClN3O3S/c1-4-26-11-5-10-21-19(25)14(3)27-17-8-9-18(24)23(22-17)15-7-6-13(2)16(20)12-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,21,25)
InChIKeyWQDXINGCESMGFJ-UHFFFAOYSA-N
XLogP3.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 92881893
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 92881922
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[2-(furan-2-yl)ethyl]propanamide
CID 92881972
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 92881869
(2R)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 92881914
(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 92881875
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methylphenyl)propanamide
CID 46383738
(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
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 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide (CID 46383754) is 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide is CCOCCCNC(=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-(3-ethoxypropyl)propanamide?
The InChIKey is WQDXINGCESMGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3S/c1-4-26-11-5-10-21-19(25)14(3)27-17-8-9-18(24)23(22-17)15-7-6-13(2)16(20)12-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,21,25).
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide?
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(3-ethoxypropyl)propanamide has a molecular weight of 409.94 g/mol, XLogP of 3.22, 9 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-(3-ethoxypropyl)propanamide is sourced from PubChem (CID 46383754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).