methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C13H9ClN2O3S2 — CID 707664

IUPACmethyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C13H9ClN2O3S2/c1-18-9(17)6-20-13-16-15-12(19-13)11-10(14)7-4-2-3-5-8(7)21-11/h2-5H,6H2,1H3
InChIKeyAEALYBTZQMLFBC-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.87
Rot. Bonds4

About methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 707664) has the molecular formula C13H9ClN2O3S2 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID707664
Molecular FormulaC13H9ClN2O3S2
Molecular Weight340.81 g/mol
Exact Mass339.97
IUPAC Namemethyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIInChI=1S/C13H9ClN2O3S2/c1-18-9(17)6-20-13-16-15-12(19-13)11-10(14)7-4-2-3-5-8(7)21-11/h2-5H,6H2,1H3
InChIKeyAEALYBTZQMLFBC-UHFFFAOYSA-N
XLogP3.87
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 707664) is methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1.
What is the InChIKey of methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is AEALYBTZQMLFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S2/c1-18-9(17)6-20-13-16-15-12(19-13)11-10(14)7-4-2-3-5-8(7)21-11/h2-5H,6H2,1H3.
What are the key properties of methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 340.81 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 707664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).