ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate

C30H23BrN2O2S2 — CID 3893695

IUPACethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12
InChIInChI=1S/C30H23BrN2O2S2/c1-2-35-28(34)27-32-33(24-19-17-23(31)18-20-24)30(36-27)26-16-10-9-15-25(26)29(37-30,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-20H,2H2,1H3
InChIKeyKZNPBAQEEUSTBT-UHFFFAOYSA-N
MW587.56 g/mol
LogP7.73
Rot. Bonds5

About ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate

ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (PubChem CID 3893695) has the molecular formula C30H23BrN2O2S2 and a molecular weight of 587.56 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
PubChem CID3893695
Molecular FormulaC30H23BrN2O2S2
Molecular Weight587.56 g/mol
Exact Mass586.04
IUPAC Nameethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12
InChIInChI=1S/C30H23BrN2O2S2/c1-2-35-28(34)27-32-33(24-19-17-23(31)18-20-24)30(36-27)26-16-10-9-15-25(26)29(37-30,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-20H,2H2,1H3
InChIKeyKZNPBAQEEUSTBT-UHFFFAOYSA-N
XLogP7.73
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (CID 3893695) is ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is CCOC(=O)C1=NN(c2ccc(Br)cc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12.
What is the InChIKey of ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The InChIKey is KZNPBAQEEUSTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN2O2S2/c1-2-35-28(34)27-32-33(24-19-17-23(31)18-20-24)30(36-27)26-16-10-9-15-25(26)29(37-30,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-20H,2H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate has a molecular weight of 587.56 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is sourced from PubChem (CID 3893695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).