2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)

C44H34N10O6S6 — CID 163786618

About 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)

2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide) (PubChem CID 163786618) has the molecular formula C44H34N10O6S6 and a molecular weight of 991.22 g/mol. Its IUPAC name is 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide).

Molecular Properties

• Compound Name: 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)
• PubChem CID: 163786618
• Molecular Formula: C44H34N10O6S6
• Molecular Weight: 991.22 g/mol
• Exact Mass: 990.10
• IUPAC Name: 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)
• SMILES: CSc1ncc(C)c(-c2cn(-c3ccccc3)c3nc(-c4nccs4)ccc23)n1.Cc1cnc(S(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3nccs3)ccc12.O=S=O.O=S=O
• InChI: InChI=1S/C22H17N5O2S2.C22H17N5S2.2O2S/c1-14-12-24-22(31(2,28)29)26-19(14)17-13-27(15-6-4-3-5-7-15)20-16(17)8-9-18(25-20)21-23-10-11-30-21;1-14-12-24-22(28-2)26-19(14)17-13-27(15-6-4-3-5-7-15)20-16(17)8-9-18(25-20)21-23-10-11-29-21;2*1-3-2/h3-13H,1-2H3;3-13H,1-2H3
• InChIKey: MTCWHSLDDHHXPY-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 215.40 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.22
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)?

The IUPAC name of 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide) (CID 163786618) is 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide).

What is the SMILES notation for 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)?

The canonical SMILES for 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide) is CSc1ncc(C)c(-c2cn(-c3ccccc3)c3nc(-c4nccs4)ccc23)n1.Cc1cnc(S(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3nccs3)ccc12.O=S=O.O=S=O.

What is the InChIKey of 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)?

The InChIKey is MTCWHSLDDHHXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S2.C22H17N5S2.2O2S/c1-14-12-24-22(31(2,28)29)26-19(14)17-13-27(15-6-4-3-5-7-15)20-16(17)8-9-18(25-20)21-23-10-11-30-21;1-14-12-24-22(28-2)26-19(14)17-13-27(15-6-4-3-5-7-15)20-16(17)8-9-18(25-20)21-23-10-11-29-21;2*1-3-2/h3-13H,1-2H3;3-13H,1-2H3;;.

What are the key properties of 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide)?

2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide) has a molecular weight of 991.22 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;2-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,3-thiazole;bis(sulfur dioxide) is sourced from PubChem (CID 163786618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).