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

C95H106N6O21S3 — CID 163944509

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

4-acetyl-7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[cyclohexane-1,5'-thieno[2,3-b]pyridine]-4',6'-dione;7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-1,3'-dimethyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclopentane-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[cyclopentane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid (PubChem CID 163944509) has the molecular formula C95H106N6O21S3 and a molecular weight of 1764.11 g/mol. Its IUPAC name is 4-acetyl-7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[cyclohexane-1,5'-thieno[2,3-b]pyridine]-4',6'-dione;7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-1,3'-dimethyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclopentane-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[cyclopentane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-acetyl-7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[cyclohexane-1,5'-thieno[2,3-b]pyridine]-4',6'-dione;7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-1,3'-dimethyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclopentane-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[cyclopentane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid
• PubChem CID: 163944509
• Molecular Formula: C95H106N6O21S3
• Molecular Weight: 1764.11 g/mol
• Exact Mass: 1762.66
• IUPAC Name: 4-acetyl-7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[cyclohexane-1,5'-thieno[2,3-b]pyridine]-4',6'-dione;7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-1,3'-dimethyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclopentane-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[cyclopentane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid
• SMILES: COc1ccccc1C(CN1C(=O)C2(CCC(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCCCC1.COc1ccccc1C(CN1C(=O)C2(CCC(C(C)=O)CC2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1.COc1ccccc1C(CN1C(=O)C2(CCC(C)(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCCCC1
• InChI: InChI=1S/2C32H36N2O7S.C31H34N2O7S/c1-19-24-26(35)32(14-13-31(2,18-32)30(37)38)29(36)34(28(24)42-25(19)27-33-15-16-40-27)17-23(41-20-9-5-4-6-10-20)21-11-7-8-12-22(21)39-3;1-19-26-28(36)32(12-8-21(9-13-32)20(2)35)31(37)34(30(26)42-27(19)29-33-14-17-40-29)18-25(41-22-10-15-39-16-11-22)23-6-4-5-7-24(23)38-3;1-18-24-26(34)31(13-12-19(16-31)29(35)36)30(37)33(28(24)41-25(18)27-32-14-15-39-27)17-23(40-20-8-4-3-5-9-20)21-10-6-7-11-22(21)38-2/h7-8,11-12,15-16,20,23H,4-6,9-10,13-14,17-18H2,1-3H3,(H,37,38);4-7,14,17,21-22,25H,8-13,15-16,18H2,1-3H3;6-7,10-11,14-15,19-20,23H,3-5,8-9,12-13,16-17H2,1-2H3,(H,35,36)
• InChIKey: RTXRBHHHMIHOSG-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 346.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.11
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-acetyl-7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[cyclohexane-1,5'-thieno[2,3-b]pyridine]-4',6'-dione;7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-1,3'-dimethyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclopentane-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[cyclopentane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid (CID 163944509) is 4-acetyl-7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[cyclohexane-1,5'-thieno[2,3-b]pyridine]-4',6'-dione;7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-1,3'-dimethyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclopentane-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[cyclopentane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid.

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

The canonical SMILES for 4-acetyl-7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[cyclohexane-1,5'-thieno[2,3-b]pyridine]-4',6'-dione;7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-1,3'-dimethyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclopentane-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[cyclopentane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid is COc1ccccc1C(CN1C(=O)C2(CCC(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCCCC1.COc1ccccc1C(CN1C(=O)C2(CCC(C(C)=O)CC2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1.COc1ccccc1C(CN1C(=O)C2(CCC(C)(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCCCC1.

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

The InChIKey is RTXRBHHHMIHOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H36N2O7S.C31H34N2O7S/c1-19-24-26(35)32(14-13-31(2,18-32)30(37)38)29(36)34(28(24)42-25(19)27-33-15-16-40-27)17-23(41-20-9-5-4-6-10-20)21-11-7-8-12-22(21)39-3;1-19-26-28(36)32(12-8-21(9-13-32)20(2)35)31(37)34(30(26)42-27(19)29-33-14-17-40-29)18-25(41-22-10-15-39-16-11-22)23-6-4-5-7-24(23)38-3;1-18-24-26(34)31(13-12-19(16-31)29(35)36)30(37)33(28(24)41-25(18)27-32-14-15-39-27)17-23(40-20-8-4-3-5-9-20)21-10-6-7-11-22(21)38-2/h7-8,11-12,15-16,20,23H,4-6,9-10,13-14,17-18H2,1-3H3,(H,37,38);4-7,14,17,21-22,25H,8-13,15-16,18H2,1-3H3;6-7,10-11,14-15,19-20,23H,3-5,8-9,12-13,16-17H2,1-2H3,(H,35,36).

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

4-acetyl-7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[cyclohexane-1,5'-thieno[2,3-b]pyridine]-4',6'-dione;7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-1,3'-dimethyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclopentane-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[cyclopentane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid has a molecular weight of 1764.11 g/mol, XLogP of 18.76, 24 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[cyclohexane-1,5'-thieno[2,3-b]pyridine]-4',6'-dione;7'-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-1,3'-dimethyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclopentane-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[cyclopentane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid is sourced from PubChem (CID 163944509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).