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

C14H10ClN3O3S — CID 18138336

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCc1nc(-c2cccs2)no1
InChIInChI=1S/C14H10ClN3O3S/c15-8-3-4-10(16)9(6-8)14(19)20-7-12-17-13(18-21-12)11-2-1-5-22-11/h1-6H,7,16H2
InChIKeyPFKDLTPDJYRXDO-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.39
Rot. Bonds4

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

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate (PubChem CID 18138336) has the molecular formula C14H10ClN3O3S and a molecular weight of 335.77 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate
PubChem CID18138336
Molecular FormulaC14H10ClN3O3S
Molecular Weight335.77 g/mol
Exact Mass335.01
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCc1nc(-c2cccs2)no1
InChIInChI=1S/C14H10ClN3O3S/c15-8-3-4-10(16)9(6-8)14(19)20-7-12-17-13(18-21-12)11-2-1-5-22-11/h1-6H,7,16H2
InChIKeyPFKDLTPDJYRXDO-UHFFFAOYSA-N
XLogP3.39
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.39
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

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2-hydroxybenzoate
CID 18171316
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511487
5-[(2-bromo-4-chlorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 8533692
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707553
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophene-3-carbonylamino)benzoate
CID 55471409
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838113
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 46805218
2,5-dichloro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90563709
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30926063

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate (CID 18138336) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate is Nc1ccc(Cl)cc1C(=O)OCc1nc(-c2cccs2)no1.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate?
The InChIKey is PFKDLTPDJYRXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3S/c15-8-3-4-10(16)9(6-8)14(19)20-7-12-17-13(18-21-12)11-2-1-5-22-11/h1-6H,7,16H2.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate has a molecular weight of 335.77 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 18138336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).