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

C25H21N5O4S2 — CID 178100953

IUPAC6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5ccsc5)c4)ns2)CCC3)C(=O)N1
InChIInChI=1S/C25H21N5O4S2/c31-19-7-6-18(23(32)26-19)30-24(33)17-5-2-9-29(21(17)25(30)34)12-20-27-22(28-36-20)15-4-1-3-14(11-15)16-8-10-35-13-16/h1,3-4,8,10-11,13,18H,2,5-7,9,12H2,(H,26,31,32)
InChIKeyKSVYTNDTIYTWIH-UHFFFAOYSA-N
MW519.61 g/mol
LogP2.96
Rot. Bonds5

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

6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 178100953) has the molecular formula C25H21N5O4S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID178100953
Molecular FormulaC25H21N5O4S2
Molecular Weight519.61 g/mol
Exact Mass519.10
IUPAC Name6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5ccsc5)c4)ns2)CCC3)C(=O)N1
InChIInChI=1S/C25H21N5O4S2/c31-19-7-6-18(23(32)26-19)30-24(33)17-5-2-9-29(21(17)25(30)34)12-20-27-22(28-36-20)15-4-1-3-14(11-15)16-8-10-35-13-16/h1,3-4,8,10-11,13,18H,2,5-7,9,12H2,(H,26,31,32)
InChIKeyKSVYTNDTIYTWIH-UHFFFAOYSA-N
XLogP2.96
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 52.96
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 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (CID 178100953) is 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is O=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5ccsc5)c4)ns2)CCC3)C(=O)N1.
What is the InChIKey of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is KSVYTNDTIYTWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S2/c31-19-7-6-18(23(32)26-19)30-24(33)17-5-2-9-29(21(17)25(30)34)12-20-27-22(28-36-20)15-4-1-3-14(11-15)16-8-10-35-13-16/h1,3-4,8,10-11,13,18H,2,5-7,9,12H2,(H,26,31,32).
What are the key properties of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 519.61 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(3-thiophen-3-ylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 178100953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).