(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate

C20H13N5O4S3 — CID 24520869

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 24520869) has the molecular formula C20H13N5O4S3 and a molecular weight of 483.56 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate
• PubChem CID: 24520869
• Molecular Formula: C20H13N5O4S3
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.01
• IUPAC Name: (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate
• SMILES: O=C(OCc1nc(-c2ccsc2)no1)c1cccnc1SCc1nc(-c2ccsc2)no1
• InChI: InChI=1S/C20H13N5O4S3/c26-20(27-8-15-22-17(24-28-15)12-3-6-30-9-12)14-2-1-5-21-19(14)32-11-16-23-18(25-29-16)13-4-7-31-10-13/h1-7,9-10H,8,11H2
• InChIKey: AOMYIGXFLRSUTL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 117.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate?

The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate (CID 24520869) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate.

What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate?

The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate is O=C(OCc1nc(-c2ccsc2)no1)c1cccnc1SCc1nc(-c2ccsc2)no1.

What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate?

The InChIKey is AOMYIGXFLRSUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O4S3/c26-20(27-8-15-22-17(24-28-15)12-3-6-30-9-12)14-2-1-5-21-19(14)32-11-16-23-18(25-29-16)13-4-7-31-10-13/h1-7,9-10H,8,11H2.

What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate?

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 483.56 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 24520869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).