2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole

C15H19ClN2OS — CID 4961795

IUPAC2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)C1CCc2sc(-c3nnc(CCl)o3)cc2C1
InChIInChI=1S/C15H19ClN2OS/c1-15(2,3)10-4-5-11-9(6-10)7-12(20-11)14-18-17-13(8-16)19-14/h7,10H,4-6,8H2,1-3H3
InChIKeyPCTKKEHLPGWZBL-UHFFFAOYSA-N
MW310.85 g/mol
LogP4.69
Rot. Bonds2

About 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole

2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole (PubChem CID 4961795) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
PubChem CID4961795
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)C1CCc2sc(-c3nnc(CCl)o3)cc2C1
InChIInChI=1S/C15H19ClN2OS/c1-15(2,3)10-4-5-11-9(6-10)7-12(20-11)14-18-17-13(8-16)19-14/h7,10H,4-6,8H2,1-3H3
InChIKeyPCTKKEHLPGWZBL-UHFFFAOYSA-N
XLogP4.69
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole (CID 4961795) is 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole is CC(C)(C)C1CCc2sc(-c3nnc(CCl)o3)cc2C1.
What is the InChIKey of 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole?
The InChIKey is PCTKKEHLPGWZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-15(2,3)10-4-5-11-9(6-10)7-12(20-11)14-18-17-13(8-16)19-14/h7,10H,4-6,8H2,1-3H3.
What are the key properties of 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole?
2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole has a molecular weight of 310.85 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 4961795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).