2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C12H8ClN3OS2 — CID 35526113

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(-c3cccs3)o2)cn1
InChIInChI=1S/C12H8ClN3OS2/c13-10-4-3-8(6-14-10)7-19-12-16-15-11(17-12)9-2-1-5-18-9/h1-6H,7H2
InChIKeyGUWJLZVYRCPNSL-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.14
Rot. Bonds4

About 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 35526113) has the molecular formula C12H8ClN3OS2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID35526113
Molecular FormulaC12H8ClN3OS2
Molecular Weight309.80 g/mol
Exact Mass308.98
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(-c3cccs3)o2)cn1
InChIInChI=1S/C12H8ClN3OS2/c13-10-4-3-8(6-14-10)7-19-12-16-15-11(17-12)9-2-1-5-18-9/h1-6H,7H2
InChIKeyGUWJLZVYRCPNSL-UHFFFAOYSA-N
XLogP4.14
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 35526113) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole is Clc1ccc(CSc2nnc(-c3cccs3)o2)cn1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is GUWJLZVYRCPNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3OS2/c13-10-4-3-8(6-14-10)7-19-12-16-15-11(17-12)9-2-1-5-18-9/h1-6H,7H2.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 309.80 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 35526113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).