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

C48H42N10O8S4 — CID 163663961

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

3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) (PubChem CID 163663961) has the molecular formula C48H42N10O8S4 and a molecular weight of 1015.19 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide).

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
• PubChem CID: 163663961
• Molecular Formula: C48H42N10O8S4
• Molecular Weight: 1015.19 g/mol
• Exact Mass: 1014.21
• IUPAC Name: 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
• SMILES: CSc1ncc(C)c(-c2cn(-c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1.Cc1cnc(S(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.O=S=O
• InChI: InChI=1S/C24H21N5O3S.C24H21N5OS.2O2S/c1-14-12-25-24(33(4,30)31)27-22(14)19-13-29(17-8-6-5-7-9-17)23-18(19)10-11-20(26-23)21-15(2)28-32-16(21)3;1-14-12-25-24(31-4)27-22(14)19-13-29(17-8-6-5-7-9-17)23-18(19)10-11-20(26-23)21-15(2)28-30-16(21)3;2*1-3-2/h5-13H,1-4H3;5-13H,1-4H3
• InChIKey: IWTUYKKMIBZEII-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 241.68 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.19
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) (CID 163663961) is 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide).

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

The canonical SMILES for 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) is CSc1ncc(C)c(-c2cn(-c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1.Cc1cnc(S(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.O=S=O.

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

The InChIKey is IWTUYKKMIBZEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S.C24H21N5OS.2O2S/c1-14-12-25-24(33(4,30)31)27-22(14)19-13-29(17-8-6-5-7-9-17)23-18(19)10-11-20(26-23)21-15(2)28-32-16(21)3;1-14-12-25-24(31-4)27-22(14)19-13-29(17-8-6-5-7-9-17)23-18(19)10-11-20(26-23)21-15(2)28-30-16(21)3;2*1-3-2/h5-13H,1-4H3;5-13H,1-4H3;;.

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

3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) has a molecular weight of 1015.19 g/mol, XLogP of 8.91, 8 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[3-(5-methyl-2-methylsulfanylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) is sourced from PubChem (CID 163663961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).