1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate

C15H12ClN3O3S — CID 18198799

IUPAC1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(N)c1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C15H12ClN3O3S/c1-8(13-18-19-14(22-13)12-3-2-6-23-12)21-15(20)9-4-5-10(16)11(17)7-9/h2-8H,17H2,1H3
InChIKeyYKVWXVWRJADVTK-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.95
Rot. Bonds4

About 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate (PubChem CID 18198799) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate
PubChem CID18198799
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(N)c1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C15H12ClN3O3S/c1-8(13-18-19-14(22-13)12-3-2-6-23-12)21-15(20)9-4-5-10(16)11(17)7-9/h2-8H,17H2,1H3
InChIKeyYKVWXVWRJADVTK-UHFFFAOYSA-N
XLogP3.95
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 46825552
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7701503
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7716323
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
CID 7698144
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-methyl-3-pyrrol-1-ylbenzoate
CID 24671221
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7703140
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-amino-4-chlorobenzoate
CID 40763008
[(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
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 7702665
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate
CID 18281532
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-amino-3-methylbenzoate
CID 55391840

Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate?
The IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate (CID 18198799) is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate?
The canonical SMILES for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate is CC(OC(=O)c1ccc(Cl)c(N)c1)c1nnc(-c2cccs2)o1.
What is the InChIKey of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate?
The InChIKey is YKVWXVWRJADVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c1-8(13-18-19-14(22-13)12-3-2-6-23-12)21-15(20)9-4-5-10(16)11(17)7-9/h2-8H,17H2,1H3.
What are the key properties of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate?
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate has a molecular weight of 349.80 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 18198799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).