7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid

C30H32N2O7S — CID 163801758

About 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid

7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid (PubChem CID 163801758) has the molecular formula C30H32N2O7S and a molecular weight of 564.66 g/mol. Its IUPAC name is 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid.

Molecular Properties

• Compound Name: 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid
• PubChem CID: 163801758
• Molecular Formula: C30H32N2O7S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.19
• IUPAC Name: 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid
• SMILES: COc1ccccc1C(CN1C(=O)C2(CC(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCCCC1
• InChI: InChI=1S/C30H32N2O7S/c1-17-23-25(33)30(14-18(15-30)28(34)35)29(36)32(27(23)40-24(17)26-31-12-13-38-26)16-22(39-19-8-4-3-5-9-19)20-10-6-7-11-21(20)37-2/h6-7,10-13,18-19,22H,3-5,8-9,14-16H2,1-2H3,(H,34,35)
• InChIKey: LRLLNAUIVUVBMM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid?

The IUPAC name of 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid (CID 163801758) is 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid.

What is the SMILES notation for 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid?

The canonical SMILES for 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid is COc1ccccc1C(CN1C(=O)C2(CC(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCCCC1.

What is the InChIKey of 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid?

The InChIKey is LRLLNAUIVUVBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7S/c1-17-23-25(33)30(14-18(15-30)28(34)35)29(36)32(27(23)40-24(17)26-31-12-13-38-26)16-22(39-19-8-4-3-5-9-19)20-10-6-7-11-21(20)37-2/h6-7,10-13,18-19,22H,3-5,8-9,14-16H2,1-2H3,(H,34,35).

What are the key properties of 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid?

7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid has a molecular weight of 564.66 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid is sourced from PubChem (CID 163801758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).