[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone

C36H28N2OS2 — CID 5238177

IUPAC[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESCc1ccc(C2(c3ccc(C)cc3)SC3(SC(C(=O)c4ccccc4)=NN3c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C36H28N2OS2/c1-25-17-21-28(22-18-25)35(29-23-19-26(2)20-24-29)31-15-9-10-16-32(31)36(41-35)38(30-13-7-4-8-14-30)37-34(40-36)33(39)27-11-5-3-6-12-27/h3-24H,1-2H3
InChIKeyKWTWZNXJHMVTJF-UHFFFAOYSA-N
MW568.77 g/mol
LogP8.90
Rot. Bonds5

About [3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone

[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (PubChem CID 5238177) has the molecular formula C36H28N2OS2 and a molecular weight of 568.77 g/mol. Its IUPAC name is [3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
PubChem CID5238177
Molecular FormulaC36H28N2OS2
Molecular Weight568.77 g/mol
Exact Mass568.16
IUPAC Name[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESCc1ccc(C2(c3ccc(C)cc3)SC3(SC(C(=O)c4ccccc4)=NN3c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C36H28N2OS2/c1-25-17-21-28(22-18-25)35(29-23-19-26(2)20-24-29)31-15-9-10-16-32(31)36(41-35)38(30-13-7-4-8-14-30)37-34(40-36)33(39)27-11-5-3-6-12-27/h3-24H,1-2H3
InChIKeyKWTWZNXJHMVTJF-UHFFFAOYSA-N
XLogP8.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The IUPAC name of [3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (CID 5238177) is [3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.
What is the SMILES notation for [3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The canonical SMILES for [3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is Cc1ccc(C2(c3ccc(C)cc3)SC3(SC(C(=O)c4ccccc4)=NN3c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of [3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The InChIKey is KWTWZNXJHMVTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2OS2/c1-25-17-21-28(22-18-25)35(29-23-19-26(2)20-24-29)31-15-9-10-16-32(31)36(41-35)38(30-13-7-4-8-14-30)37-34(40-36)33(39)27-11-5-3-6-12-27/h3-24H,1-2H3.
What are the key properties of [3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone has a molecular weight of 568.77 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is sourced from PubChem (CID 5238177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).