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

C48H50N6O10S4 — CID 158733001

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

[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol (PubChem CID 158733001) has the molecular formula C48H50N6O10S4 and a molecular weight of 999.23 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;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol.

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;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol
• PubChem CID: 158733001
• Molecular Formula: C48H50N6O10S4
• Molecular Weight: 999.23 g/mol
• Exact Mass: 998.25
• 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;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol
• SMILES: Cc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1.Cc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCSCC1)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H25N3O6S2.C24H25N3O4S2/c1-15-22(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;1-15-22(16(2)31-26-15)18-12-20-21(23(28)17-8-10-32-11-9-17)14-27(24(20)25-13-18)33(29,30)19-6-4-3-5-7-19/h3-7,12-14,17,23,28H,8-11H2,1-2H3;3-7,12-14,17,23,28H,8-11H2,1-2H3
• InChIKey: ILIHHNNREQRKDQ-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 230.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.23
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
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;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol?

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;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol (CID 158733001) 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;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol.

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;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol?

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;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol is Cc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1.Cc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCSCC1)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;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol?

The InChIKey is ILIHHNNREQRKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S2.C24H25N3O4S2/c1-15-22(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;1-15-22(16(2)31-26-15)18-12-20-21(23(28)17-8-10-32-11-9-17)14-27(24(20)25-13-18)33(29,30)19-6-4-3-5-7-19/h3-7,12-14,17,23,28H,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;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol?

[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(1,1-dioxothian-4-yl)methanol;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol has a molecular weight of 999.23 g/mol, XLogP of 8.13, 10 rotatable bonds, 2 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;[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol is sourced from PubChem (CID 158733001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).