1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone

C32H28N2OS2 — CID 3408051

IUPAC1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C32H28N2OS2/c1-21-9-15-25(16-10-21)31(26-17-11-22(2)12-18-26)28-7-5-6-8-29(28)32(37-31)34(33-30(36-32)24(4)35)27-19-13-23(3)14-20-27/h5-20H,1-4H3
InChIKeyKCFBIVXSABXIJR-UHFFFAOYSA-N
MW520.72 g/mol
LogP7.92
Rot. Bonds4

About 1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone

1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 3408051) has the molecular formula C32H28N2OS2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID3408051
Molecular FormulaC32H28N2OS2
Molecular Weight520.72 g/mol
Exact Mass520.16
IUPAC Name1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C32H28N2OS2/c1-21-9-15-25(16-10-21)31(26-17-11-22(2)12-18-26)28-7-5-6-8-29(28)32(37-31)34(33-30(36-32)24(4)35)27-19-13-23(3)14-20-27/h5-20H,1-4H3
InChIKeyKCFBIVXSABXIJR-UHFFFAOYSA-N
XLogP7.92
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone 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 1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 3408051) is 1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.
What is the SMILES notation for 1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12.
What is the InChIKey of 1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is KCFBIVXSABXIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2OS2/c1-21-9-15-25(16-10-21)31(26-17-11-22(2)12-18-26)28-7-5-6-8-29(28)32(37-31)34(33-30(36-32)24(4)35)27-19-13-23(3)14-20-27/h5-20H,1-4H3.
What are the key properties of 1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone has a molecular weight of 520.72 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 3408051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).