ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine

C89H108N12O16S6 — CID 160516937

About ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine

ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine (PubChem CID 160516937) has the molecular formula C89H108N12O16S6 and a molecular weight of 1794.31 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine.

Molecular Properties

• Compound Name: ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine
• PubChem CID: 160516937
• Molecular Formula: C89H108N12O16S6
• Molecular Weight: 1794.31 g/mol
• Exact Mass: 1792.63
• IUPAC Name: ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine
• SMILES: C.C.C.C.C1COCCN1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.COC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.COC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1
• InChI: InChI=1S/2C28H30N4O5S2.C25H23N3O5S2.C4H9NO.4CH4/c2*1-36-28(33)27-30-25(18-38-27)24-17-32(39(34,35)22-5-3-2-4-6-22)26-23(24)15-20(16-29-26)19-7-9-21(10-8-19)31-11-13-37-14-12-31;1-2-33-25(30)24-27-22(15-34-24)21-14-28(35(31,32)19-6-4-3-5-7-19)23-20(21)12-17(13-26-23)16-8-10-18(29)11-9-16;1-3-6-4-2-5-1;;;;/h2*2-6,15-19,21H,7-14H2,1H3;3-7,12-16H,2,8-11H2,1H3;5H,1-4H2;4*1H4
• InChIKey: QTTXYZZVMDHKCX-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 336.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1794.31
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine?

The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine (CID 160516937) is ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine.

What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine?

The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine is C.C.C.C.C1COCCN1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.COC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.COC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.

What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine?

The InChIKey is QTTXYZZVMDHKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30N4O5S2.C25H23N3O5S2.C4H9NO.4CH4/c2*1-36-28(33)27-30-25(18-38-27)24-17-32(39(34,35)22-5-3-2-4-6-22)26-23(24)15-20(16-29-26)19-7-9-21(10-8-19)31-11-13-37-14-12-31;1-2-33-25(30)24-27-22(15-34-24)21-14-28(35(31,32)19-6-4-3-5-7-19)23-20(21)12-17(13-26-23)16-8-10-18(29)11-9-16;1-3-6-4-2-5-1;;;;/h2*2-6,15-19,21H,7-14H2,1H3;3-7,12-16H,2,8-11H2,1H3;5H,1-4H2;4*1H4.

What are the key properties of ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine?

ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine has a molecular weight of 1794.31 g/mol, XLogP of 16.03, 18 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane;bis(methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate);morpholine is sourced from PubChem (CID 160516937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).