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4-thienoyl-3-cyanofuroxan ID: ALA576265
PubChem CID: 45484010
Max Phase: Preclinical
Molecular Formula: C8H3N3O3S
Molecular Weight: 221.20
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: N#Cc1c(C(=O)c2cccs2)no[n+]1[O-]
Standard InChI: InChI=1S/C8H3N3O3S/c9-4-5-7(10-14-11(5)13)8(12)6-2-1-3-15-6/h1-3H
Standard InChI Key: VABMHJHGQFYWBF-UHFFFAOYSA-N
Molfile:
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
16.3500 -23.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1750 -23.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4318 -24.1133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7625 -24.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0974 -24.1133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1417 -24.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9292 -22.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3382 -21.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1042 -22.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6162 -21.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8329 -22.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8368 -23.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6227 -23.2819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17.5792 -22.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9875 -21.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
7 8 2 0
3 4 1 0
7 9 1 0
9 10 2 0
4 5 1 0
5 1 2 0
1 2 1 0
3 6 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 9 1 0
2 14 1 0
1 7 1 0
14 15 3 0
M CHG 2 3 1 6 -1
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 221.20Molecular Weight (Monoisotopic): 220.9895AlogP: 0.47#Rotatable Bonds: 2Polar Surface Area: 93.83Molecular Species: ┄HBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: -0.22CX LogD: -0.22Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.54Np Likeness Score: -1.74
References 1. Rai G, Sayed AA, Lea WA, Luecke HF, Chakrapani H, Prast-Nielsen S, Jadhav A, Leister W, Shen M, Inglese J, Austin CP, Keefer L, Arnér ES, Simeonov A, Maloney DJ, Williams DL, Thomas CJ.. (2009) Structure mechanism insights and the role of nitric oxide donation guide the development of oxadiazole-2-oxides as therapeutic agents against schistosomiasis., 52 (20): [PMID:19761212 ] [10.1021/jm901021k ] 2. PubChem BioAssay data set,