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

C32H27ClN2O2S2 — CID 3930838

IUPACethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)C2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C32H27ClN2O2S2/c1-4-37-30(36)29-34-35(26-9-7-8-25(33)20-26)32(38-29)28-11-6-5-10-27(28)31(39-32,23-16-12-21(2)13-17-23)24-18-14-22(3)15-19-24/h5-20H,4H2,1-3H3
InChIKeyHZDXRJIKEGFONB-UHFFFAOYSA-N
MW571.17 g/mol
LogP8.24
Rot. Bonds5

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

ethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (PubChem CID 3930838) has the molecular formula C32H27ClN2O2S2 and a molecular weight of 571.17 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
PubChem CID3930838
Molecular FormulaC32H27ClN2O2S2
Molecular Weight571.17 g/mol
Exact Mass570.12
IUPAC Nameethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)C2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C32H27ClN2O2S2/c1-4-37-30(36)29-34-35(26-9-7-8-25(33)20-26)32(38-29)28-11-6-5-10-27(28)31(39-32,23-16-12-21(2)13-17-23)24-18-14-22(3)15-19-24/h5-20H,4H2,1-3H3
InChIKeyHZDXRJIKEGFONB-UHFFFAOYSA-N
XLogP8.24
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.17
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (CID 3930838) is ethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is CCOC(=O)C1=NN(c2cccc(Cl)c2)C2(S1)SC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccccc12.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The InChIKey is HZDXRJIKEGFONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O2S2/c1-4-37-30(36)29-34-35(26-9-7-8-25(33)20-26)32(38-29)28-11-6-5-10-27(28)31(39-32,23-16-12-21(2)13-17-23)24-18-14-22(3)15-19-24/h5-20H,4H2,1-3H3.
What are the key properties of ethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
ethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate has a molecular weight of 571.17 g/mol, XLogP of 8.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is sourced from PubChem (CID 3930838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).