2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H13N3O3S — CID 4881194

IUPAC2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C15H13N3O3S/c19-14-9-4-1-2-5-10(9)15(20)18(14)8-12-16-17-13(21-12)11-6-3-7-22-11/h1-3,6-7,9-10H,4-5,8H2
InChIKeySLJHBTOQBOKCJR-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.25
Rot. Bonds3

About 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 4881194) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID4881194
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C15H13N3O3S/c19-14-9-4-1-2-5-10(9)15(20)18(14)8-12-16-17-13(21-12)11-6-3-7-22-11/h1-3,6-7,9-10H,4-5,8H2
InChIKeySLJHBTOQBOKCJR-UHFFFAOYSA-N
XLogP2.25
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 4881194) is 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2cccs2)o1.
What is the InChIKey of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SLJHBTOQBOKCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c19-14-9-4-1-2-5-10(9)15(20)18(14)8-12-16-17-13(21-12)11-6-3-7-22-11/h1-3,6-7,9-10H,4-5,8H2.
What are the key properties of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 315.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 4881194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).