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

C32H36N2O7S — CID 163944511

IUPAC4-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
SMILESCOc1ccccc1C(CN1C(=O)C2(CCC(C(C)=O)CC2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
InChIInChI=1S/C32H36N2O7S/c1-19-26-28(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/h4-7,14,17,21-22,25H,8-13,15-16,18H2,1-3H3
InChIKeyLLOKHAOAZLSNCT-UHFFFAOYSA-N
MW592.71 g/mol
LogP5.95
Rot. Bonds8

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

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 (PubChem CID 163944511) has the molecular formula C32H36N2O7S and a molecular weight of 592.71 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.

Molecular Properties

Compound Name4-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
PubChem CID163944511
Molecular FormulaC32H36N2O7S
Molecular Weight592.71 g/mol
Exact Mass592.22
IUPAC Name4-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
SMILESCOc1ccccc1C(CN1C(=O)C2(CCC(C(C)=O)CC2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
InChIInChI=1S/C32H36N2O7S/c1-19-26-28(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/h4-7,14,17,21-22,25H,8-13,15-16,18H2,1-3H3
InChIKeyLLOKHAOAZLSNCT-UHFFFAOYSA-N
XLogP5.95
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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?
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 (CID 163944511) 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.
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?
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 is COc1ccccc1C(CN1C(=O)C2(CCC(C(C)=O)CC2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1.
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?
The InChIKey is LLOKHAOAZLSNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O7S/c1-19-26-28(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/h4-7,14,17,21-22,25H,8-13,15-16,18H2,1-3H3.
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?
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 has a molecular weight of 592.71 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 163944511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).