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

C32H28N2OS2 — CID 4031928

IUPAC1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2C)C2(S1)SC(c1ccccc1C)(c1ccccc1C)c1ccccc12
InChIInChI=1S/C32H28N2OS2/c1-21-13-5-8-16-25(21)31(26-17-9-6-14-22(26)2)27-18-10-11-19-28(27)32(37-31)34(33-30(36-32)24(4)35)29-20-12-7-15-23(29)3/h5-20H,1-4H3
InChIKeyORZFMONVWJDEIO-UHFFFAOYSA-N
MW520.72 g/mol
LogP7.92
Rot. Bonds4

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

1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 4031928) has the molecular formula C32H28N2OS2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID4031928
Molecular FormulaC32H28N2OS2
Molecular Weight520.72 g/mol
Exact Mass520.16
IUPAC Name1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2C)C2(S1)SC(c1ccccc1C)(c1ccccc1C)c1ccccc12
InChIInChI=1S/C32H28N2OS2/c1-21-13-5-8-16-25(21)31(26-17-9-6-14-22(26)2)27-18-10-11-19-28(27)32(37-31)34(33-30(36-32)24(4)35)29-20-12-7-15-23(29)3/h5-20H,1-4H3
InChIKeyORZFMONVWJDEIO-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

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Frequently Asked Questions

What is the IUPAC name of 1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 4031928) is 1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.
What is the SMILES notation for 1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2C)C2(S1)SC(c1ccccc1C)(c1ccccc1C)c1ccccc12.
What is the InChIKey of 1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is ORZFMONVWJDEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2OS2/c1-21-13-5-8-16-25(21)31(26-17-9-6-14-22(26)2)27-18-10-11-19-28(27)32(37-31)34(33-30(36-32)24(4)35)29-20-12-7-15-23(29)3/h5-20H,1-4H3.
What are the key properties of 1-[3',3',4-tris(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[3',3',4-tris(2-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(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 4031928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).