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

C31H24Cl2N2O2S2 — CID 4044928

IUPACethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12
InChIInChI=1S/C31H24Cl2N2O2S2/c1-3-37-29(36)28-34-35(25-18-8-20(2)9-19-25)31(38-28)27-7-5-4-6-26(27)30(39-31,21-10-14-23(32)15-11-21)22-12-16-24(33)17-13-22/h4-19H,3H2,1-2H3
InChIKeyVVQNSQIKVGAZCV-UHFFFAOYSA-N
MW591.59 g/mol
LogP8.58
Rot. Bonds5

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

ethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (PubChem CID 4044928) has the molecular formula C31H24Cl2N2O2S2 and a molecular weight of 591.59 g/mol. Its IUPAC name is ethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.

Molecular Properties

Compound Nameethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
PubChem CID4044928
Molecular FormulaC31H24Cl2N2O2S2
Molecular Weight591.59 g/mol
Exact Mass590.07
IUPAC Nameethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12
InChIInChI=1S/C31H24Cl2N2O2S2/c1-3-37-29(36)28-34-35(25-18-8-20(2)9-19-25)31(38-28)27-7-5-4-6-26(27)30(39-31,21-10-14-23(32)15-11-21)22-12-16-24(33)17-13-22/h4-19H,3H2,1-2H3
InChIKeyVVQNSQIKVGAZCV-UHFFFAOYSA-N
XLogP8.58
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The IUPAC name of ethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (CID 4044928) is ethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.
What is the SMILES notation for ethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The canonical SMILES for ethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is CCOC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccc12.
What is the InChIKey of ethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The InChIKey is VVQNSQIKVGAZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2N2O2S2/c1-3-37-29(36)28-34-35(25-18-8-20(2)9-19-25)31(38-28)27-7-5-4-6-26(27)30(39-31,21-10-14-23(32)15-11-21)22-12-16-24(33)17-13-22/h4-19H,3H2,1-2H3.
What are the key properties of ethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
ethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate has a molecular weight of 591.59 g/mol, XLogP of 8.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is sourced from PubChem (CID 4044928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).