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

C25H16N2O4S — CID 2017368

IUPAC4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate
SMILESO=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2o1
InChIInChI=1S/C25H16N2O4S/c28-24(22-16-18-9-2-4-13-21(18)30-22)29-14-5-6-15-32-25-27-26-23(31-25)20-12-7-10-17-8-1-3-11-19(17)20/h1-4,7-13,16H,14-15H2
InChIKeyZJCRSXLZUQPWCS-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.59
Rot. Bonds5

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

4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate (PubChem CID 2017368) has the molecular formula C25H16N2O4S and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate
PubChem CID2017368
Molecular FormulaC25H16N2O4S
Molecular Weight440.48 g/mol
Exact Mass440.08
IUPAC Name4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate
SMILESO=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2o1
InChIInChI=1S/C25H16N2O4S/c28-24(22-16-18-9-2-4-13-21(18)30-22)29-14-5-6-15-32-25-27-26-23(31-25)20-12-7-10-17-8-1-3-11-19(17)20/h1-4,7-13,16H,14-15H2
InChIKeyZJCRSXLZUQPWCS-UHFFFAOYSA-N
XLogP5.59
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.59
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 1-benzofuran-2-carboxylate?
The IUPAC name of 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate (CID 2017368) is 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate.
What is the SMILES notation for 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate?
The canonical SMILES for 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate is O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2o1.
What is the InChIKey of 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate?
The InChIKey is ZJCRSXLZUQPWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O4S/c28-24(22-16-18-9-2-4-13-21(18)30-22)29-14-5-6-15-32-25-27-26-23(31-25)20-12-7-10-17-8-1-3-11-19(17)20/h1-4,7-13,16H,14-15H2.
What are the key properties of 4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate?
4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 5.59, 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 1-benzofuran-2-carboxylate is sourced from PubChem (CID 2017368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).