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

C30H22Br2N2OS2 — CID 40732941

IUPAC1-[(5R)-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)[C@@]2(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/t30-/m0/s1
InChIKeyJDBBIVVDDZXNEX-PMERELPUSA-N
MW650.46 g/mol
LogP8.82
Rot. Bonds4

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

1-[(5R)-3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 40732941) has the molecular formula C30H22Br2N2OS2 and a molecular weight of 650.46 g/mol. Its IUPAC name is 1-[(5R)-3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID40732941
Molecular FormulaC30H22Br2N2OS2
Molecular Weight650.46 g/mol
Exact Mass647.95
IUPAC Name1-[(5R)-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)[C@@]2(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/t30-/m0/s1
InChIKeyJDBBIVVDDZXNEX-PMERELPUSA-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

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Related Compounds

1-[(5S)-4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 98167287
1-[(5S)-4-(4-bromophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 124530317
1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 99674290
[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 91962596
[4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 90481290
1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 3354380
ethyl (5R)-4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124598150
[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 5238177
1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4554415
1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4979275
1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652
ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124530305

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-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-[(5R)-3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 40732941) is 1-[(5R)-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-[(5R)-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-[(5R)-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)[C@@]2(S1)SC(c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccccc12.
What is the InChIKey of 1-[(5R)-3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is JDBBIVVDDZXNEX-PMERELPUSA-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/t30-/m0/s1.
What are the key properties of 1-[(5R)-3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[(5R)-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-[(5R)-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 40732941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).