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

C14H9IN2O3S — CID 26735067

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(I)cc1
InChIInChI=1S/C14H9IN2O3S/c15-11-3-1-9(2-4-11)14(18)19-7-12-16-13(17-20-12)10-5-6-21-8-10/h1-6,8H,7H2
InChIKeyYCHOXLKFFACFRD-UHFFFAOYSA-N
MW412.21 g/mol
LogP3.76
Rot. Bonds4

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

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate (PubChem CID 26735067) has the molecular formula C14H9IN2O3S and a molecular weight of 412.21 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
PubChem CID26735067
Molecular FormulaC14H9IN2O3S
Molecular Weight412.21 g/mol
Exact Mass411.94
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(I)cc1
InChIInChI=1S/C14H9IN2O3S/c15-11-3-1-9(2-4-11)14(18)19-7-12-16-13(17-20-12)10-5-6-21-8-10/h1-6,8H,7H2
InChIKeyYCHOXLKFFACFRD-UHFFFAOYSA-N
XLogP3.76
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-oxazol-5-yl)benzoate
CID 55835338
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 27304352
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate
CID 26763453
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 18091511
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18276017
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
CID 26753572
N-(4-iodophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17486628
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977238
methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 17453489
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(pyrimidin-2-ylamino)propanoate
CID 55701238

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate (CID 26735067) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate is O=C(OCc1nc(-c2ccsc2)no1)c1ccc(I)cc1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate?
The InChIKey is YCHOXLKFFACFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN2O3S/c15-11-3-1-9(2-4-11)14(18)19-7-12-16-13(17-20-12)10-5-6-21-8-10/h1-6,8H,7H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate has a molecular weight of 412.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate is sourced from PubChem (CID 26735067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).