3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole

C40H34N8O2S2 — CID 157412162

About 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole

3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole (PubChem CID 157412162) has the molecular formula C40H34N8O2S2 and a molecular weight of 722.90 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole
• PubChem CID: 157412162
• Molecular Formula: C40H34N8O2S2
• Molecular Weight: 722.90 g/mol
• Exact Mass: 722.22
• IUPAC Name: 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2[nH]cc(Sc3ccccc3)c2c1.Cc1noc(C)c1-c1cnc2c(c1)c(Sc1ccccc1)cn2-c1cnn(C)c1
• InChI: InChI=1S/C22H19N5OS.C18H15N3OS/c1-14-21(15(2)28-25-14)16-9-19-20(29-18-7-5-4-6-8-18)13-27(22(19)23-10-16)17-11-24-26(3)12-17;1-11-17(12(2)22-21-11)13-8-15-16(10-20-18(15)19-9-13)23-14-6-4-3-5-7-14/h4-13H,1-3H3;3-10H,1-2H3,(H,19,20)
• InChIKey: BOKJQBDCVJPKFU-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 116.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.90
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole?

The IUPAC name of 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole (CID 157412162) is 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole.

What is the SMILES notation for 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole?

The canonical SMILES for 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole is Cc1noc(C)c1-c1cnc2[nH]cc(Sc3ccccc3)c2c1.Cc1noc(C)c1-c1cnc2c(c1)c(Sc1ccccc1)cn2-c1cnn(C)c1.

What is the InChIKey of 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole?

The InChIKey is BOKJQBDCVJPKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS.C18H15N3OS/c1-14-21(15(2)28-25-14)16-9-19-20(29-18-7-5-4-6-8-18)13-27(22(19)23-10-16)17-11-24-26(3)12-17;1-11-17(12(2)22-21-11)13-8-15-16(10-20-18(15)19-9-13)23-14-6-4-3-5-7-14/h4-13H,1-3H3;3-10H,1-2H3,(H,19,20).

What are the key properties of 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole?

3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole has a molecular weight of 722.90 g/mol, XLogP of 10.17, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[1-(1-methylpyrazol-4-yl)-3-phenylsulfanylpyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole;3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole is sourced from PubChem (CID 157412162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).