(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate

C14H11ClN2O3S — CID 18130498

IUPAC(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCc1nnc(COC(=O)c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C14H11ClN2O3S/c1-2-10-16-17-11(20-10)7-19-14(18)13-12(15)8-5-3-4-6-9(8)21-13/h3-6H,2,7H2,1H3
InChIKeyYXBVLCHCJAOMFE-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.86
Rot. Bonds4

About (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 18130498) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID18130498
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCc1nnc(COC(=O)c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C14H11ClN2O3S/c1-2-10-16-17-11(20-10)7-19-14(18)13-12(15)8-5-3-4-6-9(8)21-13/h3-6H,2,7H2,1H3
InChIKeyYXBVLCHCJAOMFE-UHFFFAOYSA-N
XLogP3.86
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761668
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2982999
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 9340866
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 4-methoxynaphthalene-1-carboxylate
CID 18139489
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824647
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18130355

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate (CID 18130498) is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate is CCc1nnc(COC(=O)c2sc3ccccc3c2Cl)o1.
What is the InChIKey of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is YXBVLCHCJAOMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-2-10-16-17-11(20-10)7-19-14(18)13-12(15)8-5-3-4-6-9(8)21-13/h3-6H,2,7H2,1H3.
What are the key properties of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 322.77 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18130498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).