[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C17H9ClN2O3S — CID 8893713

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(-c2nnco2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H9ClN2O3S/c18-14-12-3-1-2-4-13(12)24-15(14)17(21)23-11-7-5-10(6-8-11)16-20-19-9-22-16/h1-9H
InChIKeyZWFUKXGCXNFFHQ-UHFFFAOYSA-N
MW356.79 g/mol
LogP4.82
Rot. Bonds3

About [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 8893713) has the molecular formula C17H9ClN2O3S and a molecular weight of 356.79 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID8893713
Molecular FormulaC17H9ClN2O3S
Molecular Weight356.79 g/mol
Exact Mass356.00
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(-c2nnco2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H9ClN2O3S/c18-14-12-3-1-2-4-13(12)24-15(14)17(21)23-11-7-5-10(6-8-11)16-20-19-9-22-16/h1-9H
InChIKeyZWFUKXGCXNFFHQ-UHFFFAOYSA-N
XLogP4.82
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 8893713) is [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(Oc1ccc(-c2nnco2)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is ZWFUKXGCXNFFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN2O3S/c18-14-12-3-1-2-4-13(12)24-15(14)17(21)23-11-7-5-10(6-8-11)16-20-19-9-22-16/h1-9H.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 356.79 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8893713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).