2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole

C15H8N4O4S — CID 18194828

IUPAC2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2nnc(-c3ccco3)o2)c2ccncc12
InChIInChI=1S/C15H8N4O4S/c20-19(21)11-3-4-13(9-5-6-16-8-10(9)11)24-15-18-17-14(23-15)12-2-1-7-22-12/h1-8H
InChIKeyRVJXBNUCHMLNEH-UHFFFAOYSA-N
MW340.32 g/mol
LogP3.94
Rot. Bonds4

About 2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole

2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole (PubChem CID 18194828) has the molecular formula C15H8N4O4S and a molecular weight of 340.32 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole
PubChem CID18194828
Molecular FormulaC15H8N4O4S
Molecular Weight340.32 g/mol
Exact Mass340.03
IUPAC Name2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2nnc(-c3ccco3)o2)c2ccncc12
InChIInChI=1S/C15H8N4O4S/c20-19(21)11-3-4-13(9-5-6-16-8-10(9)11)24-15-18-17-14(23-15)12-2-1-7-22-12/h1-8H
InChIKeyRVJXBNUCHMLNEH-UHFFFAOYSA-N
XLogP3.94
TPSA108.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 18191272
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
CID 51160095
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438
2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
CID 51194232
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295
5-imidazo[1,5-a]pyridin-3-ylsulfanyl-8-nitroisoquinoline
CID 32680217
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
CID 103141136
3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 133369737
5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline
CID 18194866
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8663258

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole (CID 18194828) is 2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(Sc2nnc(-c3ccco3)o2)c2ccncc12.
What is the InChIKey of 2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole?
The InChIKey is RVJXBNUCHMLNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O4S/c20-19(21)11-3-4-13(9-5-6-16-8-10(9)11)24-15-18-17-14(23-15)12-2-1-7-22-12/h1-8H.
What are the key properties of 2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole?
2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole has a molecular weight of 340.32 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 18194828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).