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

C18H13ClN2O2S — CID 86573484

IUPAC1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2sc3ccccc3c2Cl)OC1c1ccccc1
InChIInChI=1S/C18H13ClN2O2S/c1-11(22)21-18(12-7-3-2-4-8-12)23-17(20-21)16-15(19)13-9-5-6-10-14(13)24-16/h2-10,18H,1H3
InChIKeyPBOWWEMKIHXERK-UHFFFAOYSA-N
MW356.83 g/mol
LogP4.79
Rot. Bonds2

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

1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 86573484) has the molecular formula C18H13ClN2O2S and a molecular weight of 356.83 g/mol. Its IUPAC name is 1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID86573484
Molecular FormulaC18H13ClN2O2S
Molecular Weight356.83 g/mol
Exact Mass356.04
IUPAC Name1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2sc3ccccc3c2Cl)OC1c1ccccc1
InChIInChI=1S/C18H13ClN2O2S/c1-11(22)21-18(12-7-3-2-4-8-12)23-17(20-21)16-15(19)13-9-5-6-10-14(13)24-16/h2-10,18H,1H3
InChIKeyPBOWWEMKIHXERK-UHFFFAOYSA-N
XLogP4.79
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone with MolForge

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Related Compounds

1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 27567031
1-(2-phenyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl)ethanone
CID 54578785
1-[(2R)-2-(4-methylphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53465288
1-[(2R)-2-(4-bromophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 957384
1-[(2R)-2,5-bis(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 752951
1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712783
1-[(2R)-2-naphthalen-2-yl-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712559
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
1-[(2R)-5-(4-methylphenyl)-2-pyridin-3-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 957388
1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 94045757
1-[(2S)-2-(3-bromophenyl)-5-naphthalen-2-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712818
1-[(2R)-5-(3-bromophenyl)-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053066

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 86573484) is 1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2sc3ccccc3c2Cl)OC1c1ccccc1.
What is the InChIKey of 1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is PBOWWEMKIHXERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2S/c1-11(22)21-18(12-7-3-2-4-8-12)23-17(20-21)16-15(19)13-9-5-6-10-14(13)24-16/h2-10,18H,1H3.
What are the key properties of 1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 356.83 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-1-benzothiophen-2-yl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 86573484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).