2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole

C12H7ClN4O3S2 — CID 133340277

IUPAC2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole
SMILESCc1cc(Sc2nnc(-c3ccc(Cl)s3)o2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H7ClN4O3S2/c1-6-4-10(14-5-7(6)17(18)19)22-12-16-15-11(20-12)8-2-3-9(13)21-8/h2-5H,1H3
InChIKeyWXXUAMDEZAYUNF-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.21
Rot. Bonds4

About 2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole

2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole (PubChem CID 133340277) has the molecular formula C12H7ClN4O3S2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole
PubChem CID133340277
Molecular FormulaC12H7ClN4O3S2
Molecular Weight354.80 g/mol
Exact Mass353.96
IUPAC Name2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole
SMILESCc1cc(Sc2nnc(-c3ccc(Cl)s3)o2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H7ClN4O3S2/c1-6-4-10(14-5-7(6)17(18)19)22-12-16-15-11(20-12)8-2-3-9(13)21-8/h2-5H,1H3
InChIKeyWXXUAMDEZAYUNF-UHFFFAOYSA-N
XLogP4.21
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole (CID 133340277) is 2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole is Cc1cc(Sc2nnc(-c3ccc(Cl)s3)o2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
The InChIKey is WXXUAMDEZAYUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O3S2/c1-6-4-10(14-5-7(6)17(18)19)22-12-16-15-11(20-12)8-2-3-9(13)21-8/h2-5H,1H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole has a molecular weight of 354.80 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 133340277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).