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

C30H24N2OS2 — CID 4565101

IUPAC1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12
InChIInChI=1S/C30H24N2OS2/c1-21-17-19-25(20-18-21)32-30(34-28(31-32)22(2)33)27-16-10-9-15-26(27)29(35-30,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-20H,1-2H3
InChIKeySHOOZCQAPACDFW-UHFFFAOYSA-N
MW492.67 g/mol
LogP7.30
Rot. Bonds4

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

1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 4565101) has the molecular formula C30H24N2OS2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID4565101
Molecular FormulaC30H24N2OS2
Molecular Weight492.67 g/mol
Exact Mass492.13
IUPAC Name1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12
InChIInChI=1S/C30H24N2OS2/c1-21-17-19-25(20-18-21)32-30(34-28(31-32)22(2)33)27-16-10-9-15-26(27)29(35-30,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-20H,1-2H3
InChIKeySHOOZCQAPACDFW-UHFFFAOYSA-N
XLogP7.30
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 4565101) is 1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12.
What is the InChIKey of 1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is SHOOZCQAPACDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2OS2/c1-21-17-19-25(20-18-21)32-30(34-28(31-32)22(2)33)27-16-10-9-15-26(27)29(35-30,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-20H,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone has a molecular weight of 492.67 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 4565101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).