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

C16H11N3O3S2 — CID 661147

IUPAC4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate
SMILESO=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1cccs1
InChIInChI=1S/C16H11N3O3S2/c20-15(13-4-3-11-23-13)21-9-1-2-10-24-16-19-18-14(22-16)12-5-7-17-8-6-12/h3-8,11H,9-10H2
InChIKeyVODFMEMEUNUFIX-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.15
Rot. Bonds5

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

4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate (PubChem CID 661147) has the molecular formula C16H11N3O3S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate.

Molecular Properties

Compound Name4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate
PubChem CID661147
Molecular FormulaC16H11N3O3S2
Molecular Weight357.42 g/mol
Exact Mass357.02
IUPAC Name4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate
SMILESO=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1cccs1
InChIInChI=1S/C16H11N3O3S2/c20-15(13-4-3-11-23-13)21-9-1-2-10-24-16-19-18-14(22-16)12-5-7-17-8-6-12/h3-8,11H,9-10H2
InChIKeyVODFMEMEUNUFIX-UHFFFAOYSA-N
XLogP3.15
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate?
The IUPAC name of 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate (CID 661147) is 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate.
What is the SMILES notation for 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate?
The canonical SMILES for 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate is O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1cccs1.
What is the InChIKey of 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate?
The InChIKey is VODFMEMEUNUFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S2/c20-15(13-4-3-11-23-13)21-9-1-2-10-24-16-19-18-14(22-16)12-5-7-17-8-6-12/h3-8,11H,9-10H2.
What are the key properties of 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate?
4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate has a molecular weight of 357.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl thiophene-2-carboxylate is sourced from PubChem (CID 661147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).