2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole

C13H11ClN2OS3 — CID 7875900

IUPAC2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole
SMILESCSCCSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C13H11ClN2OS3/c1-18-6-7-19-13-16-15-12(17-13)11-10(14)8-4-2-3-5-9(8)20-11/h2-5H,6-7H2,1H3
InChIKeyLHBMSKVMNSCOGI-UHFFFAOYSA-N
MW342.90 g/mol
LogP5.06
Rot. Bonds5

About 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole

2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 7875900) has the molecular formula C13H11ClN2OS3 and a molecular weight of 342.90 g/mol. Its IUPAC name is 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole
PubChem CID7875900
Molecular FormulaC13H11ClN2OS3
Molecular Weight342.90 g/mol
Exact Mass341.97
IUPAC Name2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole
SMILESCSCCSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C13H11ClN2OS3/c1-18-6-7-19-13-16-15-12(17-13)11-10(14)8-4-2-3-5-9(8)20-11/h2-5H,6-7H2,1H3
InChIKeyLHBMSKVMNSCOGI-UHFFFAOYSA-N
XLogP5.06
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.90
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-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-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 7940623
2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3593449
2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 17391032
N-carbamoyl-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2645127
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
CID 7875859
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 4213647
N-(4-acetamidophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4591756
2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7940622
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7875896
2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 18282155
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4521412
S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate
CID 56969764

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole (CID 7875900) is 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole is CSCCSc1nnc(-c2sc3ccccc3c2Cl)o1.
What is the InChIKey of 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is LHBMSKVMNSCOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS3/c1-18-6-7-19-13-16-15-12(17-13)11-10(14)8-4-2-3-5-9(8)20-11/h2-5H,6-7H2,1H3.
What are the key properties of 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole?
2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 342.90 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7875900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).