(2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate

C28H29N3O8S — CID 166814188

About (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate

(2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate (PubChem CID 166814188) has the molecular formula C28H29N3O8S and a molecular weight of 567.62 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate.

Molecular Properties

• Compound Name: (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate
• PubChem CID: 166814188
• Molecular Formula: C28H29N3O8S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.17
• IUPAC Name: (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate
• SMILES: COC(=O)COC(=O)N1CCC2(CC1)C(=O)c1c(sc(-c3ncco3)c1C)N(CCc1ccccc1OC)C2=O
• InChI: InChI=1S/C28H29N3O8S/c1-17-21-23(33)28(9-13-30(14-10-28)27(35)39-16-20(32)37-3)26(34)31(12-8-18-6-4-5-7-19(18)36-2)25(21)40-22(17)24-29-11-15-38-24/h4-7,11,15H,8-10,12-14,16H2,1-3H3
• InChIKey: RLAAGBNBNNYTGC-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 128.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate?

The IUPAC name of (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate (CID 166814188) is (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate.

What is the SMILES notation for (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate?

The canonical SMILES for (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate is COC(=O)COC(=O)N1CCC2(CC1)C(=O)c1c(sc(-c3ncco3)c1C)N(CCc1ccccc1OC)C2=O.

What is the InChIKey of (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate?

The InChIKey is RLAAGBNBNNYTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O8S/c1-17-21-23(33)28(9-13-30(14-10-28)27(35)39-16-20(32)37-3)26(34)31(12-8-18-6-4-5-7-19(18)36-2)25(21)40-22(17)24-29-11-15-38-24/h4-7,11,15H,8-10,12-14,16H2,1-3H3.

What are the key properties of (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate?

(2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate has a molecular weight of 567.62 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-2-oxoethyl) 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxylate is sourced from PubChem (CID 166814188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).