[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate

C21H24N2O3S2 — CID 43042979

IUPAC[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate
SMILESCC(C)(C)C1CCc2sc(-c3nnc(COC(=O)Cc4cccs4)o3)cc2C1
InChIInChI=1S/C21H24N2O3S2/c1-21(2,3)14-6-7-16-13(9-14)10-17(28-16)20-23-22-18(26-20)12-25-19(24)11-15-5-4-8-27-15/h4-5,8,10,14H,6-7,9,11-12H2,1-3H3
InChIKeyPOTBXEJRCIHNAU-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.30
Rot. Bonds5

About [5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate

[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate (PubChem CID 43042979) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is [5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate
PubChem CID43042979
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Name[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate
SMILESCC(C)(C)C1CCc2sc(-c3nnc(COC(=O)Cc4cccs4)o3)cc2C1
InChIInChI=1S/C21H24N2O3S2/c1-21(2,3)14-6-7-16-13(9-14)10-17(28-16)20-23-22-18(26-20)12-25-19(24)11-15-5-4-8-27-15/h4-5,8,10,14H,6-7,9,11-12H2,1-3H3
InChIKeyPOTBXEJRCIHNAU-UHFFFAOYSA-N
XLogP5.30
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate?
The IUPAC name of [5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate (CID 43042979) is [5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate.
What is the SMILES notation for [5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate?
The canonical SMILES for [5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate is CC(C)(C)C1CCc2sc(-c3nnc(COC(=O)Cc4cccs4)o3)cc2C1.
What is the InChIKey of [5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate?
The InChIKey is POTBXEJRCIHNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-21(2,3)14-6-7-16-13(9-14)10-17(28-16)20-23-22-18(26-20)12-25-19(24)11-15-5-4-8-27-15/h4-5,8,10,14H,6-7,9,11-12H2,1-3H3.
What are the key properties of [5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate?
[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate has a molecular weight of 416.57 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-thiophen-2-ylacetate is sourced from PubChem (CID 43042979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).