4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane

C68H91IN8O6S4Sn — CID 158557823

About 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane

4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane (PubChem CID 158557823) has the molecular formula C68H91IN8O6S4Sn and a molecular weight of 1490.41 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane.

Molecular Properties

• Compound Name: 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane
• PubChem CID: 158557823
• Molecular Formula: C68H91IN8O6S4Sn
• Molecular Weight: 1490.41 g/mol
• Exact Mass: 1490.40
• IUPAC Name: 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ncc(C)s1.Cc1cnc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)s1.O=S(=O)(c1ccccc1)n1cc(I)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21
• InChI: InChI=1S/C28H32N4O3S2.C24H28IN3O3S.C4H4NS.3C4H9.Sn/c1-20-17-30-28(36-20)26-19-32(37(33,34)24-6-3-2-4-7-24)27-25(26)16-22(18-29-27)21-8-10-23(11-9-21)31-12-5-14-35-15-13-31;25-23-17-28(32(29,30)21-5-2-1-3-6-21)24-22(23)15-19(16-26-24)18-7-9-20(10-8-18)27-11-4-13-31-14-12-27;1-4-2-5-3-6-4;3*1-3-4-2;/h2-4,6-7,16-19,21,23H,5,8-15H2,1H3;1-3,5-6,15-18,20H,4,7-14H2;2H,1H3;3*1,3-4H2,2H3
• InChIKey: HQMUTZGCFQDIBZ-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 154.64 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.41
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane?

The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane (CID 158557823) is 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane.

What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane?

The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ncc(C)s1.Cc1cnc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)s1.O=S(=O)(c1ccccc1)n1cc(I)c2cc(C3CCC(N4CCCOCC4)CC3)cnc21.

What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane?

The InChIKey is HQMUTZGCFQDIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S2.C24H28IN3O3S.C4H4NS.3C4H9.Sn/c1-20-17-30-28(36-20)26-19-32(37(33,34)24-6-3-2-4-7-24)27-25(26)16-22(18-29-27)21-8-10-23(11-9-21)31-12-5-14-35-15-13-31;25-23-17-28(32(29,30)21-5-2-1-3-6-21)24-22(23)15-19(16-26-24)18-7-9-20(10-8-18)27-11-4-13-31-14-12-27;1-4-2-5-3-6-4;3*1-3-4-2;/h2-4,6-7,16-19,21,23H,5,8-15H2,1H3;1-3,5-6,15-18,20H,4,7-14H2;2H,1H3;3*1,3-4H2,2H3;.

What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane?

4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane has a molecular weight of 1490.41 g/mol, XLogP of 15.59, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[1-(benzenesulfonyl)-3-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;tributyl-(5-methyl-1,3-thiazol-2-yl)stannane is sourced from PubChem (CID 158557823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).