phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone

C34H24N2OS2 — CID 3708209

IUPACphenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone
SMILESO=C(C1=NN(c2ccccc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12)c1ccccc1
InChIInChI=1S/C34H24N2OS2/c37-31(25-15-5-1-6-16-25)32-35-36(28-21-11-4-12-22-28)34(38-32)30-24-14-13-23-29(30)33(39-34,26-17-7-2-8-18-26)27-19-9-3-10-20-27/h1-24H
InChIKeyDEQUOYSCXGZQDD-UHFFFAOYSA-N
MW540.71 g/mol
LogP8.29
Rot. Bonds5

About phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone

phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone (PubChem CID 3708209) has the molecular formula C34H24N2OS2 and a molecular weight of 540.71 g/mol. Its IUPAC name is phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone.

Molecular Properties

Compound Namephenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone
PubChem CID3708209
Molecular FormulaC34H24N2OS2
Molecular Weight540.71 g/mol
Exact Mass540.13
IUPAC Namephenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone
SMILESO=C(C1=NN(c2ccccc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12)c1ccccc1
InChIInChI=1S/C34H24N2OS2/c37-31(25-15-5-1-6-16-25)32-35-36(28-21-11-4-12-22-28)34(38-32)30-24-14-13-23-29(30)33(39-34,26-17-7-2-8-18-26)27-19-9-3-10-20-27/h1-24H
InChIKeyDEQUOYSCXGZQDD-UHFFFAOYSA-N
XLogP8.29
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone?
The IUPAC name of phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone (CID 3708209) is phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone.
What is the SMILES notation for phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone?
The canonical SMILES for phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone is O=C(C1=NN(c2ccccc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12)c1ccccc1.
What is the InChIKey of phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone?
The InChIKey is DEQUOYSCXGZQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2OS2/c37-31(25-15-5-1-6-16-25)32-35-36(28-21-11-4-12-22-28)34(38-32)30-24-14-13-23-29(30)33(39-34,26-17-7-2-8-18-26)27-19-9-3-10-20-27/h1-24H.
What are the key properties of phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone?
phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone has a molecular weight of 540.71 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(3',3',4-triphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl)methanone is sourced from PubChem (CID 3708209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).