methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate

C22H16F3NO4S — CID 20770858

IUPACmethyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIInChI=1S/C22H16F3NO4S/c1-28-21(27)8-14-12-31-20-10-17(6-7-18(14)20)29-11-16-9-19(30-26-16)13-2-4-15(5-3-13)22(23,24)25/h2-7,9-10,12H,8,11H2,1H3
InChIKeyJCWRORVAAUGDPU-UHFFFAOYSA-N
MW447.43 g/mol
LogP5.87
Rot. Bonds6

About methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate

methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 20770858) has the molecular formula C22H16F3NO4S and a molecular weight of 447.43 g/mol. Its IUPAC name is methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID20770858
Molecular FormulaC22H16F3NO4S
Molecular Weight447.43 g/mol
Exact Mass447.08
IUPAC Namemethyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIInChI=1S/C22H16F3NO4S/c1-28-21(27)8-14-12-31-20-10-17(6-7-18(14)20)29-11-16-9-19(30-26-16)13-2-4-15(5-3-13)22(23,24)25/h2-7,9-10,12H,8,11H2,1H3
InChIKeyJCWRORVAAUGDPU-UHFFFAOYSA-N
XLogP5.87
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate (CID 20770858) is methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate is COC(=O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12.
What is the InChIKey of methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is JCWRORVAAUGDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO4S/c1-28-21(27)8-14-12-31-20-10-17(6-7-18(14)20)29-11-16-9-19(30-26-16)13-2-4-15(5-3-13)22(23,24)25/h2-7,9-10,12H,8,11H2,1H3.
What are the key properties of methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 447.43 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 20770858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).