4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate

C21H14N2O4S — CID 2013647

IUPAC4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate
SMILESO=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccco1
InChIInChI=1S/C21H14N2O4S/c24-20(18-11-6-13-25-18)26-12-3-4-14-28-21-23-22-19(27-21)17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5-11,13H,12,14H2
InChIKeyYXJURGPAKADVMT-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.44
Rot. Bonds5

About 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate

4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate (PubChem CID 2013647) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate.

Molecular Properties

Compound Name4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate
PubChem CID2013647
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC Name4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate
SMILESO=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccco1
InChIInChI=1S/C21H14N2O4S/c24-20(18-11-6-13-25-18)26-12-3-4-14-28-21-23-22-19(27-21)17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5-11,13H,12,14H2
InChIKeyYXJURGPAKADVMT-UHFFFAOYSA-N
XLogP4.44
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate?
The IUPAC name of 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate (CID 2013647) is 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate.
What is the SMILES notation for 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate?
The canonical SMILES for 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate is O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccco1.
What is the InChIKey of 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate?
The InChIKey is YXJURGPAKADVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S/c24-20(18-11-6-13-25-18)26-12-3-4-14-28-21-23-22-19(27-21)17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5-11,13H,12,14H2.
What are the key properties of 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate?
4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl furan-2-carboxylate is sourced from PubChem (CID 2013647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).