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

C17H11ClN2O2S — CID 693025

IUPAC2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(-c2nnc(-c3sc4ccccc4c3Cl)o2)c1
InChIInChI=1S/C17H11ClN2O2S/c1-21-11-6-4-5-10(9-11)16-19-20-17(22-16)15-14(18)12-7-2-3-8-13(12)23-15/h2-9H,1H3
InChIKeyRKNVFVPJGGFNAP-UHFFFAOYSA-N
MW342.81 g/mol
LogP5.28
Rot. Bonds3

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

2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 693025) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is 2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID693025
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Name2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(-c2nnc(-c3sc4ccccc4c3Cl)o2)c1
InChIInChI=1S/C17H11ClN2O2S/c1-21-11-6-4-5-10(9-11)16-19-20-17(22-16)15-14(18)12-7-2-3-8-13(12)23-15/h2-9H,1H3
InChIKeyRKNVFVPJGGFNAP-UHFFFAOYSA-N
XLogP5.28
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.81
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole (CID 693025) is 2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole is COc1cccc(-c2nnc(-c3sc4ccccc4c3Cl)o2)c1.
What is the InChIKey of 2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is RKNVFVPJGGFNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c1-21-11-6-4-5-10(9-11)16-19-20-17(22-16)15-14(18)12-7-2-3-8-13(12)23-15/h2-9H,1H3.
What are the key properties of 2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 342.81 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1-benzothiophen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 693025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).