2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole

C16H8Cl2N2OS — CID 808827

IUPAC2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole
SMILESClc1cccc2sc(-c3nnc(-c4ccccc4)o3)c(Cl)c12
InChIInChI=1S/C16H8Cl2N2OS/c17-10-7-4-8-11-12(10)13(18)14(22-11)16-20-19-15(21-16)9-5-2-1-3-6-9/h1-8H
InChIKeyZWIIVFMUYHYCHS-UHFFFAOYSA-N
MW347.23 g/mol
LogP5.93
Rot. Bonds2

About 2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole

2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole (PubChem CID 808827) has the molecular formula C16H8Cl2N2OS and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole
PubChem CID808827
Molecular FormulaC16H8Cl2N2OS
Molecular Weight347.23 g/mol
Exact Mass345.97
IUPAC Name2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole
SMILESClc1cccc2sc(-c3nnc(-c4ccccc4)o3)c(Cl)c12
InChIInChI=1S/C16H8Cl2N2OS/c17-10-7-4-8-11-12(10)13(18)14(22-11)16-20-19-15(21-16)9-5-2-1-3-6-9/h1-8H
InChIKeyZWIIVFMUYHYCHS-UHFFFAOYSA-N
XLogP5.93
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.23
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole (CID 808827) is 2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole is Clc1cccc2sc(-c3nnc(-c4ccccc4)o3)c(Cl)c12.
What is the InChIKey of 2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole?
The InChIKey is ZWIIVFMUYHYCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2OS/c17-10-7-4-8-11-12(10)13(18)14(22-11)16-20-19-15(21-16)9-5-2-1-3-6-9/h1-8H.
What are the key properties of 2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole?
2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole has a molecular weight of 347.23 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-1-benzothiophen-2-yl)-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 808827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).