2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole

C14H11N3O6S2 — CID 133393147

IUPAC2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
SMILESCc1occc1-c1nnc(Sc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])o1
InChIInChI=1S/C14H11N3O6S2/c1-8-9(6-7-22-8)13-15-16-14(23-13)24-10-4-3-5-11(25(2,20)21)12(10)17(18)19/h3-7H,1-2H3
InChIKeyAMSZTXQQICVTOQ-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.10
Rot. Bonds5

About 2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole

2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole (PubChem CID 133393147) has the molecular formula C14H11N3O6S2 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
PubChem CID133393147
Molecular FormulaC14H11N3O6S2
Molecular Weight381.39 g/mol
Exact Mass381.01
IUPAC Name2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
SMILESCc1occc1-c1nnc(Sc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])o1
InChIInChI=1S/C14H11N3O6S2/c1-8-9(6-7-22-8)13-15-16-14(23-13)24-10-4-3-5-11(25(2,20)21)12(10)17(18)19/h3-7H,1-2H3
InChIKeyAMSZTXQQICVTOQ-UHFFFAOYSA-N
XLogP3.10
TPSA129.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 29312294
5-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3-oxazole
CID 133393285
2-(furan-2-yl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 18191272
2-(2-chlorophenyl)-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole
CID 29106633
1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene
CID 133393038
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(2-methylfuran-3-yl)-1,3,4-oxadiazole
CID 9334410
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 6473393
6-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133416299
1-(2-methoxyethylsulfanyl)-3-methylsulfonyl-2-nitrobenzene
CID 133393198
tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78763965
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 20895073
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 5030464

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole (CID 133393147) is 2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole is Cc1occc1-c1nnc(Sc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])o1.
What is the InChIKey of 2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
The InChIKey is AMSZTXQQICVTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6S2/c1-8-9(6-7-22-8)13-15-16-14(23-13)24-10-4-3-5-11(25(2,20)21)12(10)17(18)19/h3-7H,1-2H3.
What are the key properties of 2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole?
2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole has a molecular weight of 381.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)-5-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 133393147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).