2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C20H16N2O3S3 — CID 39531741

IUPAC2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)c2ccc(CSc3nnc(-c4cccs4)o3)cc2)cc1
InChIInChI=1S/C20H16N2O3S3/c1-14-4-8-16(9-5-14)28(23,24)17-10-6-15(7-11-17)13-27-20-22-21-19(25-20)18-3-2-12-26-18/h2-12H,13H2,1H3
InChIKeyAOVXCCCKJFXOGR-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.23
Rot. Bonds6

About 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 39531741) has the molecular formula C20H16N2O3S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID39531741
Molecular FormulaC20H16N2O3S3
Molecular Weight428.56 g/mol
Exact Mass428.03
IUPAC Name2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)c2ccc(CSc3nnc(-c4cccs4)o3)cc2)cc1
InChIInChI=1S/C20H16N2O3S3/c1-14-4-8-16(9-5-14)28(23,24)17-10-6-15(7-11-17)13-27-20-22-21-19(25-20)18-3-2-12-26-18/h2-12H,13H2,1H3
InChIKeyAOVXCCCKJFXOGR-UHFFFAOYSA-N
XLogP5.23
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 39531741) is 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole is Cc1ccc(S(=O)(=O)c2ccc(CSc3nnc(-c4cccs4)o3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is AOVXCCCKJFXOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S3/c1-14-4-8-16(9-5-14)28(23,24)17-10-6-15(7-11-17)13-27-20-22-21-19(25-20)18-3-2-12-26-18/h2-12H,13H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 428.56 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 39531741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).