1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

C23H19N5O5S — CID 178100862

IUPAC1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4ccc5ccsc5c4)no2)CCC3)C(=O)N1
InChIInChI=1S/C23H19N5O5S/c29-17-6-5-15(21(30)24-17)28-22(31)14-2-1-8-27(19(14)23(28)32)11-18-25-20(26-33-18)13-4-3-12-7-9-34-16(12)10-13/h3-4,7,9-10,15H,1-2,5-6,8,11H2,(H,24,29,30)
InChIKeyCMCOCGQUUACJAV-UHFFFAOYSA-N
MW477.50 g/mol
LogP1.98
Rot. Bonds4

About 1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 178100862) has the molecular formula C23H19N5O5S and a molecular weight of 477.50 g/mol. Its IUPAC name is 1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID178100862
Molecular FormulaC23H19N5O5S
Molecular Weight477.50 g/mol
Exact Mass477.11
IUPAC Name1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4ccc5ccsc5c4)no2)CCC3)C(=O)N1
InChIInChI=1S/C23H19N5O5S/c29-17-6-5-15(21(30)24-17)28-22(31)14-2-1-8-27(19(14)23(28)32)11-18-25-20(26-33-18)13-4-3-12-7-9-34-16(12)10-13/h3-4,7,9-10,15H,1-2,5-6,8,11H2,(H,24,29,30)
InChIKeyCMCOCGQUUACJAV-UHFFFAOYSA-N
XLogP1.98
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (CID 178100862) is 1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is O=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4ccc5ccsc5c4)no2)CCC3)C(=O)N1.
What is the InChIKey of 1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is CMCOCGQUUACJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5S/c29-17-6-5-15(21(30)24-17)28-22(31)14-2-1-8-27(19(14)23(28)32)11-18-25-20(26-33-18)13-4-3-12-7-9-34-16(12)10-13/h3-4,7,9-10,15H,1-2,5-6,8,11H2,(H,24,29,30).
What are the key properties of 1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 477.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-benzothiophen-6-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 178100862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).