2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

C30H22N6OS2 — CID 16872907

About 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (PubChem CID 16872907) has the molecular formula C30H22N6OS2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
• PubChem CID: 16872907
• Molecular Formula: C30H22N6OS2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.13
• IUPAC Name: 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
• SMILES: CC(C(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)N1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C30H22N6OS2/c1-19(35-23-10-2-4-12-25(23)39-26-13-5-3-11-24(26)35)30(37)31-21-9-6-8-20(18-21)22-15-16-28-32-33-29(36(28)34-22)27-14-7-17-38-27/h2-19H,1H3,(H,31,37)
• InChIKey: MIUVMNWLLXUESL-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The IUPAC name of 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (CID 16872907) is 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.

What is the SMILES notation for 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The canonical SMILES for 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is CC(C(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)N1c2ccccc2Sc2ccccc21.

What is the InChIKey of 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The InChIKey is MIUVMNWLLXUESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N6OS2/c1-19(35-23-10-2-4-12-25(23)39-26-13-5-3-11-24(26)35)30(37)31-21-9-6-8-20(18-21)22-15-16-28-32-33-29(36(28)34-22)27-14-7-17-38-27/h2-19H,1H3,(H,31,37).

What are the key properties of 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide has a molecular weight of 546.68 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is sourced from PubChem (CID 16872907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).