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

C48H49FN6O11S4 — CID 158328756

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

[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol;4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide (PubChem CID 158328756) has the molecular formula C48H49FN6O11S4 and a molecular weight of 1033.22 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol;4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide.

Molecular Properties

• Compound Name: [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol;4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide
• PubChem CID: 158328756
• Molecular Formula: C48H49FN6O11S4
• Molecular Weight: 1033.22 g/mol
• Exact Mass: 1032.23
• IUPAC Name: [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol;4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide
• SMILES: Cc1noc(C)c1-c1cnc2c(c1)c(C(F)C1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1.Cc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H24FN3O5S2.C24H25N3O6S2/c1-15-22(16(2)33-27-15)18-12-20-21(23(25)17-8-10-34(29,30)11-9-17)14-28(24(20)26-13-18)35(31,32)19-6-4-3-5-7-19;1-15-22(16(2)33-26-15)18-12-20-21(23(28)17-8-10-34(29,30)11-9-17)14-27(24(20)25-13-18)35(31,32)19-6-4-3-5-7-19/h3-7,12-14,17,23H,8-11H2,1-2H3;3-7,12-14,17,23,28H,8-11H2,1-2H3
• InChIKey: GPSYAWUHKDNDFK-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 244.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.22
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol;4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide (CID 158328756) is [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol;4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide.

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

The canonical SMILES for [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol;4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide is Cc1noc(C)c1-c1cnc2c(c1)c(C(F)C1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1.Cc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1.

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

The InChIKey is GPSYAWUHKDNDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5S2.C24H25N3O6S2/c1-15-22(16(2)33-27-15)18-12-20-21(23(25)17-8-10-34(29,30)11-9-17)14-28(24(20)26-13-18)35(31,32)19-6-4-3-5-7-19;1-15-22(16(2)33-26-15)18-12-20-21(23(28)17-8-10-34(29,30)11-9-17)14-27(24(20)25-13-18)35(31,32)19-6-4-3-5-7-19/h3-7,12-14,17,23H,8-11H2,1-2H3;3-7,12-14,17,23,28H,8-11H2,1-2H3.

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

[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol;4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide has a molecular weight of 1033.22 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol;4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide is sourced from PubChem (CID 158328756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).