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

C₃₁H₃₄N₂O₈S — CID 151713022

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

7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclohexane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid (PubChem CID 151713022) has the molecular formula C₃₁H₃₄N₂O₈S and a molecular weight of 594.69 g/mol. Its IUPAC name is 7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclohexane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid.

Molecular Properties

• Compound Name: 7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclohexane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid
• PubChem CID: 151713022
• Molecular Formula: C₃₁H₃₄N₂O₈S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.20
• IUPAC Name: 7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclohexane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid
• SMILES: COc1ccccc1C(CN1C(=O)C2(CCCC(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
• InChI: InChI=1S/C31H34N2O8S/c1-18-24-26(34)31(11-5-6-19(16-31)29(35)36)30(37)33(28(24)42-25(18)27-32-12-15-40-27)17-23(41-20-9-13-39-14-10-20)21-7-3-4-8-22(21)38-2/h3-4,7-8,12,15,19-20,23H,5-6,9-11,13-14,16-17H2,1-2H3,(H,35,36)
• InChIKey: RGYLHJQSLFDVHI-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 128.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclohexane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid (CID 151713022) is 7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclohexane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid.

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

The canonical SMILES for 7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclohexane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid is COc1ccccc1C(CN1C(=O)C2(CCCC(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1.

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

The InChIKey is RGYLHJQSLFDVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O8S/c1-18-24-26(34)31(11-5-6-19(16-31)29(35)36)30(37)33(28(24)42-25(18)27-32-12-15-40-27)17-23(41-20-9-13-39-14-10-20)21-7-3-4-8-22(21)38-2/h3-4,7-8,12,15,19-20,23H,5-6,9-11,13-14,16-17H2,1-2H3,(H,35,36).

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

7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclohexane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid has a molecular weight of 594.69 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclohexane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid is sourced from PubChem (CID 151713022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151713022 — identifiers, structure, computed properties (public domain)

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