5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole

C14H11N3O4S — CID 86808315

IUPAC5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(OCc3csc([N+](=O)[O-])c3)cc2)no1
InChIInChI=1S/C14H11N3O4S/c1-9-15-14(16-21-9)11-2-4-12(5-3-11)20-7-10-6-13(17(18)19)22-8-10/h2-6,8H,7H2,1H3
InChIKeyUFWDDVAHPCUTDK-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.59
Rot. Bonds5

About 5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole

5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 86808315) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole
PubChem CID86808315
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(OCc3csc([N+](=O)[O-])c3)cc2)no1
InChIInChI=1S/C14H11N3O4S/c1-9-15-14(16-21-9)11-2-4-12(5-3-11)20-7-10-6-13(17(18)19)22-8-10/h2-6,8H,7H2,1H3
InChIKeyUFWDDVAHPCUTDK-UHFFFAOYSA-N
XLogP3.59
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole (CID 86808315) is 5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole is Cc1nc(-c2ccc(OCc3csc([N+](=O)[O-])c3)cc2)no1.
What is the InChIKey of 5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is UFWDDVAHPCUTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-9-15-14(16-21-9)11-2-4-12(5-3-11)20-7-10-6-13(17(18)19)22-8-10/h2-6,8H,7H2,1H3.
What are the key properties of 5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole?
5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 317.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86808315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).