[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate

C14H8Cl3N3O3S — CID 7703140

IUPAC[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)c1nnc(-c2cccs2)o1
InChIInChI=1S/C14H8Cl3N3O3S/c1-6(12-19-20-13(23-12)8-3-2-4-24-8)22-14(21)11-10(17)9(16)7(15)5-18-11/h2-6H,1H3/t6-/m0/s1
InChIKeyFVCKDXJBZXFUIA-LURJTMIESA-N
MW404.66 g/mol
LogP5.07
Rot. Bonds4

About [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 7703140) has the molecular formula C14H8Cl3N3O3S and a molecular weight of 404.66 g/mol. Its IUPAC name is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID7703140
Molecular FormulaC14H8Cl3N3O3S
Molecular Weight404.66 g/mol
Exact Mass402.94
IUPAC Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)c1nnc(-c2cccs2)o1
InChIInChI=1S/C14H8Cl3N3O3S/c1-6(12-19-20-13(23-12)8-3-2-4-24-8)22-14(21)11-10(17)9(16)7(15)5-18-11/h2-6H,1H3/t6-/m0/s1
InChIKeyFVCKDXJBZXFUIA-LURJTMIESA-N
XLogP5.07
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7716323
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate
CID 18198799
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-difluorobenzoate
CID 7699524
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 55506139
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
CID 7698144
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(methylamino)benzoate
CID 7602248
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7699944
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(trifluoromethylsulfanyl)benzoate
CID 24501204
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-amino-3-methylbenzoate
CID 55391840
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
CID 7736892
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,2-diphenylacetate
CID 7699767
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate
CID 18198894

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 7703140) is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate is C[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)c1nnc(-c2cccs2)o1.
What is the InChIKey of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is FVCKDXJBZXFUIA-LURJTMIESA-N. The full InChI is InChI=1S/C14H8Cl3N3O3S/c1-6(12-19-20-13(23-12)8-3-2-4-24-8)22-14(21)11-10(17)9(16)7(15)5-18-11/h2-6H,1H3/t6-/m0/s1.
What are the key properties of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate?
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 404.66 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7703140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).