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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 39530703
2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 24670825
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 35526015
2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816237
4-methyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 110322355
4-methyl-N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110322501
N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 1150484
N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432814
2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30777574
N,N-dimethyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981720
2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43020956
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344

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).