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

C29H19BrCl2N2OS2 — CID 99674290

IUPAC1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12
InChIInChI=1S/C29H19BrCl2N2OS2/c1-18(35)27-33-34(24-16-10-21(30)11-17-24)29(36-27)26-5-3-2-4-25(26)28(37-29,19-6-12-22(31)13-7-19)20-8-14-23(32)15-9-20/h2-17H,1H3/t29-/m0/s1
InChIKeyPISMXSCCEIUJCH-LJAQVGFWSA-N
MW626.43 g/mol
LogP9.06
Rot. Bonds4

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

1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (PubChem CID 99674290) has the molecular formula C29H19BrCl2N2OS2 and a molecular weight of 626.43 g/mol. Its IUPAC name is 1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
PubChem CID99674290
Molecular FormulaC29H19BrCl2N2OS2
Molecular Weight626.43 g/mol
Exact Mass623.95
IUPAC Name1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12
InChIInChI=1S/C29H19BrCl2N2OS2/c1-18(35)27-33-34(24-16-10-21(30)11-17-24)29(36-27)26-5-3-2-4-25(26)28(37-29,19-6-12-22(31)13-7-19)20-8-14-23(32)15-9-20/h2-17H,1H3/t29-/m0/s1
InChIKeyPISMXSCCEIUJCH-LJAQVGFWSA-N
XLogP9.06
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.43
LogP ≤ 59.06
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-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 3354380
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)-3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 40732941
[4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 90481290
[(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 98473597
[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 91962596
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
ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 98309608
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)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The IUPAC name of 1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone (CID 99674290) is 1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone.
What is the SMILES notation for 1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The canonical SMILES for 1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12.
What is the InChIKey of 1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
The InChIKey is PISMXSCCEIUJCH-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H19BrCl2N2OS2/c1-18(35)27-33-34(24-16-10-21(30)11-17-24)29(36-27)26-5-3-2-4-25(26)28(37-29,19-6-12-22(31)13-7-19)20-8-14-23(32)15-9-20/h2-17H,1H3/t29-/m0/s1.
What are the key properties of 1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone?
1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone has a molecular weight of 626.43 g/mol, XLogP of 9.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone is sourced from PubChem (CID 99674290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).