methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate

C21H16ClNO4S — CID 20770869

IUPACmethyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2c(OCc3cc(-c4ccc(Cl)cc4)on3)cccc12
InChIInChI=1S/C21H16ClNO4S/c1-25-20(24)9-14-12-28-21-17(14)3-2-4-18(21)26-11-16-10-19(27-23-16)13-5-7-15(22)8-6-13/h2-8,10,12H,9,11H2,1H3
InChIKeyMJNURXFHDYYILM-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.50
Rot. Bonds6

About methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate

methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 20770869) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID20770869
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Namemethyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2c(OCc3cc(-c4ccc(Cl)cc4)on3)cccc12
InChIInChI=1S/C21H16ClNO4S/c1-25-20(24)9-14-12-28-21-17(14)3-2-4-18(21)26-11-16-10-19(27-23-16)13-5-7-15(22)8-6-13/h2-8,10,12H,9,11H2,1H3
InChIKeyMJNURXFHDYYILM-UHFFFAOYSA-N
XLogP5.50
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate (CID 20770869) is methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate is COC(=O)Cc1csc2c(OCc3cc(-c4ccc(Cl)cc4)on3)cccc12.
What is the InChIKey of methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is MJNURXFHDYYILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c1-25-20(24)9-14-12-28-21-17(14)3-2-4-18(21)26-11-16-10-19(27-23-16)13-5-7-15(22)8-6-13/h2-8,10,12H,9,11H2,1H3.
What are the key properties of methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 413.88 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 20770869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).