5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole

C16H9ClIN3O2S — CID 24578719

IUPAC5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESClc1cc(I)c(OCc2nc(-c3ccsc3)no2)c2ncccc12
InChIInChI=1S/C16H9ClIN3O2S/c17-11-6-12(18)15(14-10(11)2-1-4-19-14)22-7-13-20-16(21-23-13)9-3-5-24-8-9/h1-6,8H,7H2
InChIKeyIJKKUOQGUDKHGJ-UHFFFAOYSA-N
MW469.69 g/mol
LogP5.18
Rot. Bonds4

About 5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole

5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 24578719) has the molecular formula C16H9ClIN3O2S and a molecular weight of 469.69 g/mol. Its IUPAC name is 5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID24578719
Molecular FormulaC16H9ClIN3O2S
Molecular Weight469.69 g/mol
Exact Mass468.91
IUPAC Name5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESClc1cc(I)c(OCc2nc(-c3ccsc3)no2)c2ncccc12
InChIInChI=1S/C16H9ClIN3O2S/c17-11-6-12(18)15(14-10(11)2-1-4-19-14)22-7-13-20-16(21-23-13)9-3-5-24-8-9/h1-6,8H,7H2
InChIKeyIJKKUOQGUDKHGJ-UHFFFAOYSA-N
XLogP5.18
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.69
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one
CID 18208845
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 54908982
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 32758594
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate
CID 55701238
5-(2-chloroethyl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 43627759
zinc bis(5-chloro-7-iodo-8-(111C)methoxyquinoline)
CID 10462414
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43214779
4-(5-chloro-7-iodoquinolin-8-yl)oxybutanal
CID 71517386
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
CID 26753572
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate
CID 24520869

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 24578719) is 5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is Clc1cc(I)c(OCc2nc(-c3ccsc3)no2)c2ncccc12.
What is the InChIKey of 5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is IJKKUOQGUDKHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClIN3O2S/c17-11-6-12(18)15(14-10(11)2-1-4-19-14)22-7-13-20-16(21-23-13)9-3-5-24-8-9/h1-6,8H,7H2.
What are the key properties of 5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 469.69 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 24578719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).