2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole

C16H8N6O5S — CID 30023550

IUPAC2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1Sc1nnc(-c2cccnc2)o1
InChIInChI=1S/C16H8N6O5S/c23-21(24)11-7-12(22(25)26)14(13-10(11)4-2-6-18-13)28-16-20-19-15(27-16)9-3-1-5-17-8-9/h1-8H
InChIKeyCYFXLLMQTDNDOS-UHFFFAOYSA-N
MW396.34 g/mol
LogP3.65
Rot. Bonds5

About 2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole

2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 30023550) has the molecular formula C16H8N6O5S and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole
PubChem CID30023550
Molecular FormulaC16H8N6O5S
Molecular Weight396.34 g/mol
Exact Mass396.03
IUPAC Name2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1Sc1nnc(-c2cccnc2)o1
InChIInChI=1S/C16H8N6O5S/c23-21(24)11-7-12(22(25)26)14(13-10(11)4-2-6-18-13)28-16-20-19-15(27-16)9-3-1-5-17-8-9/h1-8H
InChIKeyCYFXLLMQTDNDOS-UHFFFAOYSA-N
XLogP3.65
TPSA150.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(5,7-dinitroquinolin-8-yl)sulfanylethanol
CID 2827611
2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 2210613
2-(3-chlorophenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole
CID 6493026
8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline
CID 2871244
N-(4-fluoro-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7907261
2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol
CID 83165539
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 1476279
N-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3604653
2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 556141
2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanol
CID 3219549
2-(3-ethoxy-4-nitrophenyl)sulfanyl-5-phenyl-1,3,4-oxadiazole
CID 133425784
5-chloro-3-nitro-2-pyridin-3-ylpyridine
CID 46315358

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole (CID 30023550) is 2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole is O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1Sc1nnc(-c2cccnc2)o1.
What is the InChIKey of 2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole?
The InChIKey is CYFXLLMQTDNDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N6O5S/c23-21(24)11-7-12(22(25)26)14(13-10(11)4-2-6-18-13)28-16-20-19-15(27-16)9-3-1-5-17-8-9/h1-8H.
What are the key properties of 2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole?
2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole has a molecular weight of 396.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 30023550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).