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

C20H19ClN4O2S — CID 92881869

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

(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 92881869) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 92881869
• Molecular Formula: C20H19ClN4O2S
• Molecular Weight: 414.92 g/mol
• Exact Mass: 414.09
• IUPAC Name: (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide
• SMILES: Cc1ccc(-n2nc(S[C@@H](C)C(=O)NCc3ccccn3)ccc2=O)cc1Cl
• InChI: InChI=1S/C20H19ClN4O2S/c1-13-6-7-16(11-17(13)21)25-19(26)9-8-18(24-25)28-14(2)20(27)23-12-15-5-3-4-10-22-15/h3-11,14H,12H2,1-2H3,(H,23,27)/t14-/m0/s1
• InChIKey: GEOCDNJLULXFDR-AWEZNQCLSA-N
• XLogP: 3.39
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.92
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide (CID 92881869) is (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide is Cc1ccc(-n2nc(S[C@@H](C)C(=O)NCc3ccccn3)ccc2=O)cc1Cl.

What is the InChIKey of (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is GEOCDNJLULXFDR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-13-6-7-16(11-17(13)21)25-19(26)9-8-18(24-25)28-14(2)20(27)23-12-15-5-3-4-10-22-15/h3-11,14H,12H2,1-2H3,(H,23,27)/t14-/m0/s1.

What are the key properties of (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

(2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 414.92 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 92881869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).