ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane

C56H60N6O12S4 — CID 157352982

About ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane

ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane (PubChem CID 157352982) has the molecular formula C56H60N6O12S4 and a molecular weight of 1137.39 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane.

Molecular Properties

• Compound Name: ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane
• PubChem CID: 157352982
• Molecular Formula: C56H60N6O12S4
• Molecular Weight: 1137.39 g/mol
• Exact Mass: 1136.32
• IUPAC Name: ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane
• SMILES: C.C.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC5(CC4)OCCO5)cc23)cs1
• InChI: InChI=1S/C27H27N3O6S2.C27H25N3O6S2.2CH4/c2*1-2-34-26(31)25-29-23(17-37-25)22-16-30(38(32,33)20-6-4-3-5-7-20)24-21(22)14-19(15-28-24)18-8-10-27(11-9-18)35-12-13-36-27;;/h3-7,14-18H,2,8-13H2,1H3;3-8,14-17H,2,9-13H2,1H3;2*1H4
• InChIKey: BHTDPRRDVGEZBT-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 219.22 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.39
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane?

The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane (CID 157352982) is ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane.

What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane?

The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane is C.C.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1.CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC5(CC4)OCCO5)cc23)cs1.

What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane?

The InChIKey is BHTDPRRDVGEZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S2.C27H25N3O6S2.2CH4/c2*1-2-34-26(31)25-29-23(17-37-25)22-16-30(38(32,33)20-6-4-3-5-7-20)24-21(22)14-19(15-28-24)18-8-10-27(11-9-18)35-12-13-36-27;;/h3-7,14-18H,2,8-13H2,1H3;3-8,14-17H,2,9-13H2,1H3;2*1H4.

What are the key properties of ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane?

ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane has a molecular weight of 1137.39 g/mol, XLogP of 11.13, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;ethyl 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate;methane is sourced from PubChem (CID 157352982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).