tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate

C24H24N6O2S — CID 155593336

About tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate

tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate (PubChem CID 155593336) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate
• PubChem CID: 155593336
• Molecular Formula: C24H24N6O2S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.17
• IUPAC Name: tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate
• SMILES: Cc1c(Nc2nc3ccccc3s2)nnc2c1CCN2c1cccc(C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C24H24N6O2S/c1-14-15-12-13-30(19-11-7-9-17(25-19)22(31)32-24(2,3)4)21(15)29-28-20(14)27-23-26-16-8-5-6-10-18(16)33-23/h5-11H,12-13H2,1-4H3,(H,26,27,28)
• InChIKey: HXBRXTBCOPUGGL-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate (CID 155593336) is tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCN2c1cccc(C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate?

The InChIKey is HXBRXTBCOPUGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-14-15-12-13-30(19-11-7-9-17(25-19)22(31)32-24(2,3)4)21(15)29-28-20(14)27-23-26-16-8-5-6-10-18(16)33-23/h5-11H,12-13H2,1-4H3,(H,26,27,28).

What are the key properties of tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate?

tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]pyridine-2-carboxylate is sourced from PubChem (CID 155593336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).