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

C33H29BrN2OS2 — CID 3558345

IUPAC1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCCc1ccc(C2(c3ccc(CC)cc3)SC3(SC(C(C)=O)=NN3c3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C33H29BrN2OS2/c1-4-23-10-14-25(15-11-23)32(26-16-12-24(5-2)13-17-26)29-8-6-7-9-30(29)33(39-32)36(35-31(38-33)22(3)37)28-20-18-27(34)19-21-28/h6-21H,4-5H2,1-3H3
InChIKeyVMLBDKKAQVZPEH-UHFFFAOYSA-N
MW613.65 g/mol
LogP8.88
Rot. Bonds6

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

1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 3558345) has the molecular formula C33H29BrN2OS2 and a molecular weight of 613.65 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID3558345
Molecular FormulaC33H29BrN2OS2
Molecular Weight613.65 g/mol
Exact Mass612.09
IUPAC Name1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCCc1ccc(C2(c3ccc(CC)cc3)SC3(SC(C(C)=O)=NN3c3ccc(Br)cc3)c3ccccc32)cc1
InChIInChI=1S/C33H29BrN2OS2/c1-4-23-10-14-25(15-11-23)32(26-16-12-24(5-2)13-17-26)29-8-6-7-9-30(29)33(39-32)36(35-31(38-33)22(3)37)28-20-18-27(34)19-21-28/h6-21H,4-5H2,1-3H3
InChIKeyVMLBDKKAQVZPEH-UHFFFAOYSA-N
XLogP8.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 3558345) is 1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CCc1ccc(C2(c3ccc(CC)cc3)SC3(SC(C(C)=O)=NN3c3ccc(Br)cc3)c3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is VMLBDKKAQVZPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrN2OS2/c1-4-23-10-14-25(15-11-23)32(26-16-12-24(5-2)13-17-26)29-8-6-7-9-30(29)33(39-32)36(35-31(38-33)22(3)37)28-20-18-27(34)19-21-28/h6-21H,4-5H2,1-3H3.
What are the key properties of 1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone has a molecular weight of 613.65 g/mol, XLogP of 8.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 3558345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).