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

C30H22Br2N2OS2 — CID 4617999

IUPAC1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2C)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C30H22Br2N2OS2/c1-19-7-3-6-10-27(19)34-30(36-28(33-34)20(2)35)26-9-5-4-8-25(26)29(37-30,21-11-15-23(31)16-12-21)22-13-17-24(32)18-14-22/h3-18H,1-2H3
InChIKeyJDBBIVVDDZXNEX-UHFFFAOYSA-N
MW650.46 g/mol
LogP8.82
Rot. Bonds4

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

1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 4617999) has the molecular formula C30H22Br2N2OS2 and a molecular weight of 650.46 g/mol. Its IUPAC name is 1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID4617999
Molecular FormulaC30H22Br2N2OS2
Molecular Weight650.46 g/mol
Exact Mass647.95
IUPAC Name1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2C)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12
InChIInChI=1S/C30H22Br2N2OS2/c1-19-7-3-6-10-27(19)34-30(36-28(33-34)20(2)35)26-9-5-4-8-25(26)29(37-30,21-11-15-23(31)16-12-21)22-13-17-24(32)18-14-22/h3-18H,1-2H3
InChIKeyJDBBIVVDDZXNEX-UHFFFAOYSA-N
XLogP8.82
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.46
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3',3'-bis(4-bromophenyl)-4-(2-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

Related Compounds

CID 375444
CID 375444
CID 3319024
CID 3319024
CID 3408051
CID 3408051
CID 3802206
CID 3802206
CID 3893695
CID 3893695
CID 4236066
CID 4236066
CID 4565101
CID 4565101
CID 3356909
CID 3356909
CID 3558345
CID 3558345
CID 3631607
CID 3631607
CID 4024845
CID 4024845
CID 4031928
CID 4031928

Frequently Asked Questions

What is the IUPAC name of 1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 4617999) is 1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.
What is the SMILES notation for 1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2C)C2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12.
What is the InChIKey of 1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is JDBBIVVDDZXNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Br2N2OS2/c1-19-7-3-6-10-27(19)34-30(36-28(33-34)20(2)35)26-9-5-4-8-25(26)29(37-30,21-11-15-23(31)16-12-21)22-13-17-24(32)18-14-22/h3-18H,1-2H3.
What are the key properties of 1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone has a molecular weight of 650.46 g/mol, XLogP of 8.82, 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-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 4617999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).