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

C31H26N2OS2 — CID 4647212

IUPAC1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C31H26N2OS2/c1-21-13-17-24(18-14-21)30(25-19-15-22(2)16-20-25)27-11-7-8-12-28(27)31(36-30)33(26-9-5-4-6-10-26)32-29(35-31)23(3)34/h4-20H,1-3H3
InChIKeyGXAVNMRYAKOEJE-UHFFFAOYSA-N
MW506.70 g/mol
LogP7.61
Rot. Bonds4

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

1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 4647212) has the molecular formula C31H26N2OS2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID4647212
Molecular FormulaC31H26N2OS2
Molecular Weight506.70 g/mol
Exact Mass506.15
IUPAC Name1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C31H26N2OS2/c1-21-13-17-24(18-14-21)30(25-19-15-22(2)16-20-25)27-11-7-8-12-28(27)31(36-30)33(26-9-5-4-6-10-26)32-29(35-31)23(3)34/h4-20H,1-3H3
InChIKeyGXAVNMRYAKOEJE-UHFFFAOYSA-N
XLogP7.61
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 4647212) is 1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.
What is the SMILES notation for 1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12.
What is the InChIKey of 1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is GXAVNMRYAKOEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2OS2/c1-21-13-17-24(18-14-21)30(25-19-15-22(2)16-20-25)27-11-7-8-12-28(27)31(36-30)33(26-9-5-4-6-10-26)32-29(35-31)23(3)34/h4-20H,1-3H3.
What are the key properties of 1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone has a molecular weight of 506.70 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 4647212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).