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

C61H62IN9O9S4 — CID 157308492

About [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane

[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane (PubChem CID 157308492) has the molecular formula C61H62IN9O9S4 and a molecular weight of 1320.39 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane.

Molecular Properties

• Compound Name: [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane
• PubChem CID: 157308492
• Molecular Formula: C61H62IN9O9S4
• Molecular Weight: 1320.39 g/mol
• Exact Mass: 1319.26
• IUPAC Name: [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane
• SMILES: C.Cc1noc(C)c1-c1cnc2[nH]cc(C(=O)C3CCSCC3)c2c1.Cc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCSCC1)cn2S(=O)(=O)c1ccccc1.Cc1noc(C)c1-c1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H25N3O4S2.C18H14IN3O3S.C18H19N3O2S.CH4/c1-15-22(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;1-11-17(12(2)25-21-11)13-8-15-16(19)10-22(18(15)20-9-13)26(23,24)14-6-4-3-5-7-14;1-10-16(11(2)23-21-10)13-7-14-15(9-20-18(14)19-8-13)17(22)12-3-5-24-6-4-12;/h3-7,12-14,17,23,28H,8-11H2,1-2H3;3-10H,1-2H3;7-9,12H,3-6H2,1-2H3,(H,19,20);1H4
• InChIKey: BCTNPTSZKTXZIV-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 247.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.39
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

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

The IUPAC name of [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane (CID 157308492) is [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane.

What is the SMILES notation for [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane?

The canonical SMILES for [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane is C.Cc1noc(C)c1-c1cnc2[nH]cc(C(=O)C3CCSCC3)c2c1.Cc1noc(C)c1-c1cnc2c(c1)c(C(O)C1CCSCC1)cn2S(=O)(=O)c1ccccc1.Cc1noc(C)c1-c1cnc2c(c1)c(I)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]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane?

The InChIKey is BCTNPTSZKTXZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2.C18H14IN3O3S.C18H19N3O2S.CH4/c1-15-22(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;1-11-17(12(2)25-21-11)13-8-15-16(19)10-22(18(15)20-9-13)26(23,24)14-6-4-3-5-7-14;1-10-16(11(2)23-21-10)13-7-14-15(9-20-18(14)19-8-13)17(22)12-3-5-24-6-4-12;/h3-7,12-14,17,23,28H,8-11H2,1-2H3;3-10H,1-2H3;7-9,12H,3-6H2,1-2H3,(H,19,20);1H4.

What are the key properties of [1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane?

[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane has a molecular weight of 1320.39 g/mol, XLogP of 13.67, 11 rotatable bonds, 2 hydrogen bond donors, and 19 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]-(thian-4-yl)methanol;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(thian-4-yl)methanone;methane is sourced from PubChem (CID 157308492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).