2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole

C19H11ClN4O2S2 — CID 3593449

IUPAC2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESClc1c(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)sc2ccccc12
InChIInChI=1S/C19H11ClN4O2S2/c20-15-12-8-4-5-9-13(12)28-16(15)18-23-24-19(26-18)27-10-14-21-22-17(25-14)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyVRLHACHYMQPTDK-UHFFFAOYSA-N
MW426.91 g/mol
LogP5.95
Rot. Bonds5

About 2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole

2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 3593449) has the molecular formula C19H11ClN4O2S2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID3593449
Molecular FormulaC19H11ClN4O2S2
Molecular Weight426.91 g/mol
Exact Mass426.00
IUPAC Name2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESClc1c(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)sc2ccccc12
InChIInChI=1S/C19H11ClN4O2S2/c20-15-12-8-4-5-9-13(12)28-16(15)18-23-24-19(26-18)27-10-14-21-22-17(25-14)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyVRLHACHYMQPTDK-UHFFFAOYSA-N
XLogP5.95
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(2-methylsulfanylethylsulfanyl)-1,3,4-oxadiazole
CID 7875900
2-(3-chloro-1-benzothiophen-2-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 17391032
2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7940622
N-carbamoyl-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2645127
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
2-(3-chloro-1-benzothiophen-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 18282155
S-[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl] benzenecarbothioate
CID 56969764
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7875896
2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 4213647

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 3593449) is 2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole is Clc1c(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)sc2ccccc12.
What is the InChIKey of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is VRLHACHYMQPTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4O2S2/c20-15-12-8-4-5-9-13(12)28-16(15)18-23-24-19(26-18)27-10-14-21-22-17(25-14)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 426.91 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1-benzothiophen-2-yl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3593449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).