1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane

C60H73IN6O8S4Sn — CID 158710090

About 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane

1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane (PubChem CID 158710090) has the molecular formula C60H73IN6O8S4Sn and a molecular weight of 1380.16 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane
• PubChem CID: 158710090
• Molecular Formula: C60H73IN6O8S4Sn
• Molecular Weight: 1380.16 g/mol
• Exact Mass: 1380.24
• IUPAC Name: 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1cscn1.O=S(=O)(c1ccccc1)n1cc(-c2cscn2)c2cc(C3CCC4(CC3)OCCO4)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(C3CCC4(CC3)OCCO4)cnc21
• InChI: InChI=1S/C24H23N3O4S2.C21H21IN2O4S.3C4H9.C3H2NS.Sn/c28-33(29,19-4-2-1-3-5-19)27-14-21(22-15-32-16-26-22)20-12-18(13-25-23(20)27)17-6-8-24(9-7-17)30-10-11-31-24;22-19-14-24(29(25,26)17-4-2-1-3-5-17)20-18(19)12-16(13-23-20)15-6-8-21(9-7-15)27-10-11-28-21;3*1-3-4-2;1-2-5-3-4-1;/h1-5,12-17H,6-11H2;1-5,12-15H,6-11H2;3*1,3-4H2,2H3;2-3H
• InChIKey: IIPMKFIQKKXGGN-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 166.62 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.16
LogP ≤ 5	14.28
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 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane?

The IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane (CID 158710090) is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane.

What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane?

The canonical SMILES for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1cscn1.O=S(=O)(c1ccccc1)n1cc(-c2cscn2)c2cc(C3CCC4(CC3)OCCO4)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(C3CCC4(CC3)OCCO4)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane?

The InChIKey is IIPMKFIQKKXGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S2.C21H21IN2O4S.3C4H9.C3H2NS.Sn/c28-33(29,19-4-2-1-3-5-19)27-14-21(22-15-32-16-26-22)20-12-18(13-25-23(20)27)17-6-8-24(9-7-17)30-10-11-31-24;22-19-14-24(29(25,26)17-4-2-1-3-5-17)20-18(19)12-16(13-23-20)15-6-8-21(9-7-15)27-10-11-28-21;3*1-3-4-2;1-2-5-3-4-1;/h1-5,12-17H,6-11H2;1-5,12-15H,6-11H2;3*1,3-4H2,2H3;2-3H;.

What are the key properties of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane?

1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane has a molecular weight of 1380.16 g/mol, XLogP of 14.28, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-4-yl)stannane is sourced from PubChem (CID 158710090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).