3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide

C15H9N3O3S2 — CID 3312427

IUPAC3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21
InChIInChI=1S/C15H9N3O3S2/c19-23(20)9-12(11-3-1-2-4-13(11)23)22-15-18-17-14(21-15)10-5-7-16-8-6-10/h1-9H
InChIKeyNTKJKVXLFSXSDV-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.01
Rot. Bonds3

About 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide

3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide (PubChem CID 3312427) has the molecular formula C15H9N3O3S2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide
PubChem CID3312427
Molecular FormulaC15H9N3O3S2
Molecular Weight343.39 g/mol
Exact Mass343.01
IUPAC Name3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21
InChIInChI=1S/C15H9N3O3S2/c19-23(20)9-12(11-3-1-2-4-13(11)23)22-15-18-17-14(21-15)10-5-7-16-8-6-10/h1-9H
InChIKeyNTKJKVXLFSXSDV-UHFFFAOYSA-N
XLogP3.01
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide with MolForge

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Related Compounds

Pyridine, 4-[5-[(phenylmethyl)thio]-1,3,4-oxadiazol-2-yl]-
CID 805390
2-Chlorobenzyl 5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl sulfide
CID 851256
4-(5-{[(3-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
CID 6539731
GSK-3 Inhibitor II
CID 6539732
2-[(5-Pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 6483846
4-{5-[(4-Fluorobenzyl)thio]-1,3,4-oxadiazol-2-yl}pyridine
CID 975378
4-(5-{[(3-Fluorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
CID 6539734
2-(5-Pyridin-4-yl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzonitrile
CID 1467928
N-ethyl-N-phenyl-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 2981823
N-(4-methylphenyl)-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 937401
2-Ethylsulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole
CID 930897
1-Phenyl-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethan-1-one
CID 3136305

Frequently Asked Questions

What is the IUPAC name of 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide (CID 3312427) is 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide is O=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21.
What is the InChIKey of 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide?
The InChIKey is NTKJKVXLFSXSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3S2/c19-23(20)9-12(11-3-1-2-4-13(11)23)22-15-18-17-14(21-15)10-5-7-16-8-6-10/h1-9H.
What are the key properties of 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide?
3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide has a molecular weight of 343.39 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 3312427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).