methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

C14H9ClN2O3S — CID 22147847

IUPACmethyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIInChI=1S/C14H9ClN2O3S/c1-19-14(18)9-4-2-8(3-5-9)12-16-13(20-17-12)11-10(15)6-7-21-11/h2-7H,1H3
InChIKeyHKEAMTVKVKTPAD-UHFFFAOYSA-N
MW320.76 g/mol
LogP3.91
Rot. Bonds3

About methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 22147847) has the molecular formula C14H9ClN2O3S and a molecular weight of 320.76 g/mol. Its IUPAC name is methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID22147847
Molecular FormulaC14H9ClN2O3S
Molecular Weight320.76 g/mol
Exact Mass320.00
IUPAC Namemethyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIInChI=1S/C14H9ClN2O3S/c1-19-14(18)9-4-2-8(3-5-9)12-16-13(20-17-12)11-10(15)6-7-21-11/h2-7H,1H3
InChIKeyHKEAMTVKVKTPAD-UHFFFAOYSA-N
XLogP3.91
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 80641650
5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 10132392
methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate
CID 69104446
4-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 81119621
methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 19657942
methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 75456998
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232626
2-chloro-5-fluoro-N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl]benzamide
CID 53163782
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl]cyclopropanecarboxamide
CID 53163806
methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841371
methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841417
methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 6461496

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (CID 22147847) is methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1.
What is the InChIKey of methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is HKEAMTVKVKTPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3S/c1-19-14(18)9-4-2-8(3-5-9)12-16-13(20-17-12)11-10(15)6-7-21-11/h2-7H,1H3.
What are the key properties of methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 320.76 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 22147847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).