ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane

C51H52N6O8S4 — CID 161190021

About ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane

ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane (PubChem CID 161190021) has the molecular formula C51H52N6O8S4 and a molecular weight of 1005.28 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane.

Molecular Properties

• Compound Name: ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane
• PubChem CID: 161190021
• Molecular Formula: C51H52N6O8S4
• Molecular Weight: 1005.28 g/mol
• Exact Mass: 1004.27
• IUPAC Name: ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane
• SMILES: C.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCCCC4)cc23)cs1
• InChI: InChI=1S/C25H25N3O4S2.C25H23N3O4S2.CH4/c2*1-2-32-25(29)24-27-22(16-33-24)21-15-28(34(30,31)19-11-7-4-8-12-19)23-20(21)13-18(14-26-23)17-9-5-3-6-10-17;/h4,7-8,11-17H,2-3,5-6,9-10H2,1H3;4,7-9,11-16H,2-3,5-6,10H2,1H3;1H4
• InChIKey: UTOZMPUQQRODSK-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 182.30 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.28
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane?

The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane (CID 161190021) is ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane.

What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane?

The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane is C.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCCCC4)cc23)cs1.

What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane?

The InChIKey is UTOZMPUQQRODSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2.C25H23N3O4S2.CH4/c2*1-2-32-25(29)24-27-22(16-33-24)21-15-28(34(30,31)19-11-7-4-8-12-19)23-20(21)13-18(14-26-23)17-9-5-3-6-10-17;/h4,7-8,11-17H,2-3,5-6,9-10H2,1H3;4,7-9,11-16H,2-3,5-6,10H2,1H3;1H4.

What are the key properties of ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane?

ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane has a molecular weight of 1005.28 g/mol, XLogP of 11.79, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane is sourced from PubChem (CID 161190021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).