4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide

C42H46N6O8S3 — CID 158660396

About 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide

4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide (PubChem CID 158660396) has the molecular formula C42H46N6O8S3 and a molecular weight of 859.07 g/mol. Its IUPAC name is 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
• PubChem CID: 158660396
• Molecular Formula: C42H46N6O8S3
• Molecular Weight: 859.07 g/mol
• Exact Mass: 858.25
• IUPAC Name: 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
• SMILES: Cc1noc(C)c1-c1cnc2[nH]cc(CC3CCS(=O)(=O)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(c1)c(CC1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H25N3O5S2.C18H21N3O3S/c1-16-23(17(2)32-26-16)19-13-22-20(12-18-8-10-33(28,29)11-9-18)15-27(24(22)25-14-19)34(30,31)21-6-4-3-5-7-21;1-11-17(12(2)24-21-11)15-8-16-14(9-19-18(16)20-10-15)7-13-3-5-25(22,23)6-4-13/h3-7,13-15,18H,8-12H2,1-2H3;8-10,13H,3-7H2,1-2H3,(H,19,20)
• InChIKey: ICRKYKXPEBZHNV-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 200.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.07
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?

The IUPAC name of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide (CID 158660396) is 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide.

What is the SMILES notation for 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?

The canonical SMILES for 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide is Cc1noc(C)c1-c1cnc2[nH]cc(CC3CCS(=O)(=O)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(c1)c(CC1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?

The InChIKey is ICRKYKXPEBZHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2.C18H21N3O3S/c1-16-23(17(2)32-26-16)19-13-22-20(12-18-8-10-33(28,29)11-9-18)15-27(24(22)25-14-19)34(30,31)21-6-4-3-5-7-21;1-11-17(12(2)24-21-11)15-8-16-14(9-19-18(16)20-10-15)7-13-3-5-25(22,23)6-4-13/h3-7,13-15,18H,8-12H2,1-2H3;8-10,13H,3-7H2,1-2H3,(H,19,20).

What are the key properties of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?

4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide has a molecular weight of 859.07 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide;4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 158660396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).