ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate

C33H30N2O2S2 — CID 98309608

IUPACethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C33H30N2O2S2/c1-5-37-31(36)30-34-35(27-20-14-24(4)15-21-27)33(38-30)29-9-7-6-8-28(29)32(39-33,25-16-10-22(2)11-17-25)26-18-12-23(3)13-19-26/h6-21H,5H2,1-4H3/t33-/m0/s1
InChIKeyLAIAFTAXAPAYLP-XIFFEERXSA-N
MW550.75 g/mol
LogP7.89
Rot. Bonds5

About ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate

ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (PubChem CID 98309608) has the molecular formula C33H30N2O2S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
PubChem CID98309608
Molecular FormulaC33H30N2O2S2
Molecular Weight550.75 g/mol
Exact Mass550.17
IUPAC Nameethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C33H30N2O2S2/c1-5-37-31(36)30-34-35(27-20-14-24(4)15-21-27)33(38-30)29-9-7-6-8-28(29)32(39-33,25-16-10-22(2)11-17-25)26-18-12-23(3)13-19-26/h6-21H,5H2,1-4H3/t33-/m0/s1
InChIKeyLAIAFTAXAPAYLP-XIFFEERXSA-N
XLogP7.89
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate 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

ethyl (5R)-4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124598150
ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124530305
[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 5238177
[(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-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124530324
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate
CID 44587369
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-[(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'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 90481290

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The IUPAC name of ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (CID 98309608) is ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.
What is the SMILES notation for ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The canonical SMILES for ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12.
What is the InChIKey of ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The InChIKey is LAIAFTAXAPAYLP-XIFFEERXSA-N. The full InChI is InChI=1S/C33H30N2O2S2/c1-5-37-31(36)30-34-35(27-20-14-24(4)15-21-27)33(38-30)29-9-7-6-8-28(29)32(39-33,25-16-10-22(2)11-17-25)26-18-12-23(3)13-19-26/h6-21H,5H2,1-4H3/t33-/m0/s1.
What are the key properties of ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate has a molecular weight of 550.75 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is sourced from PubChem (CID 98309608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).