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

C36H28N2OS2 — CID 4003763

IUPAC[3',3'-bis(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESCc1ccccc1C1(c2ccccc2C)SC2(SC(C(=O)c3ccccc3)=NN2c2ccccc2)c2ccccc21
InChIInChI=1S/C36H28N2OS2/c1-25-15-9-11-21-29(25)35(30-22-12-10-16-26(30)2)31-23-13-14-24-32(31)36(41-35)38(28-19-7-4-8-20-28)37-34(40-36)33(39)27-17-5-3-6-18-27/h3-24H,1-2H3
InChIKeyKTXQIWSIAGMWKN-UHFFFAOYSA-N
MW568.77 g/mol
LogP8.90
Rot. Bonds5

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

[3',3'-bis(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (PubChem CID 4003763) has the molecular formula C36H28N2OS2 and a molecular weight of 568.77 g/mol. Its IUPAC name is [3',3'-bis(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3',3'-bis(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
PubChem CID4003763
Molecular FormulaC36H28N2OS2
Molecular Weight568.77 g/mol
Exact Mass568.16
IUPAC Name[3',3'-bis(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESCc1ccccc1C1(c2ccccc2C)SC2(SC(C(=O)c3ccccc3)=NN2c2ccccc2)c2ccccc21
InChIInChI=1S/C36H28N2OS2/c1-25-15-9-11-21-29(25)35(30-22-12-10-16-26(30)2)31-23-13-14-24-32(31)36(41-35)38(28-19-7-4-8-20-28)37-34(40-36)33(39)27-17-5-3-6-18-27/h3-24H,1-2H3
InChIKeyKTXQIWSIAGMWKN-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(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The IUPAC name of [3',3'-bis(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (CID 4003763) is [3',3'-bis(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.
What is the SMILES notation for [3',3'-bis(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The canonical SMILES for [3',3'-bis(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is Cc1ccccc1C1(c2ccccc2C)SC2(SC(C(=O)c3ccccc3)=NN2c2ccccc2)c2ccccc21.
What is the InChIKey of [3',3'-bis(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The InChIKey is KTXQIWSIAGMWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2OS2/c1-25-15-9-11-21-29(25)35(30-22-12-10-16-26(30)2)31-23-13-14-24-32(31)36(41-35)38(28-19-7-4-8-20-28)37-34(40-36)33(39)27-17-5-3-6-18-27/h3-24H,1-2H3.
What are the key properties of [3',3'-bis(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
[3',3'-bis(2-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(2-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is sourced from PubChem (CID 4003763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).