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

C18H13ClN2O2S2 — CID 7940623

IUPAC2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
SMILESClc1c(-c2nnc(SCCOc3ccccc3)o2)sc2ccccc12
InChIInChI=1S/C18H13ClN2O2S2/c19-15-13-8-4-5-9-14(13)25-16(15)17-20-21-18(23-17)24-11-10-22-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyXPFVASPHNZCFOZ-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.78
Rot. Bonds6

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

2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 7940623) has the molecular formula C18H13ClN2O2S2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
PubChem CID7940623
Molecular FormulaC18H13ClN2O2S2
Molecular Weight388.90 g/mol
Exact Mass388.01
IUPAC Name2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
SMILESClc1c(-c2nnc(SCCOc3ccccc3)o2)sc2ccccc12
InChIInChI=1S/C18H13ClN2O2S2/c19-15-13-8-4-5-9-14(13)25-16(15)17-20-21-18(23-17)24-11-10-22-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyXPFVASPHNZCFOZ-UHFFFAOYSA-N
XLogP5.78
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-1-benzothiophen-2-yl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole
CID 7875900
2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3593449
N-carbamoyl-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2645127
2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 17391032
S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate
CID 56969764
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3945209
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-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylacetamide
CID 2644640
2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 18282155
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole (CID 7940623) is 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole is Clc1c(-c2nnc(SCCOc3ccccc3)o2)sc2ccccc12.
What is the InChIKey of 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is XPFVASPHNZCFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2S2/c19-15-13-8-4-5-9-14(13)25-16(15)17-20-21-18(23-17)24-11-10-22-12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole?
2-(3-chloro-1-benzothiophen-2-yl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 388.90 g/mol, XLogP of 5.78, 6 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-phenoxyethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7940623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).