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

C24H20F3NO4S — CID 20770771

IUPACethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)cc(C)c12
InChIInChI=1S/C24H20F3NO4S/c1-3-30-22(29)9-16-13-33-21-11-19(8-14(2)23(16)21)31-12-18-10-20(32-28-18)15-4-6-17(7-5-15)24(25,26)27/h4-8,10-11,13H,3,9,12H2,1-2H3
InChIKeyJNLTTWVNEOODLX-UHFFFAOYSA-N
MW475.49 g/mol
LogP6.57
Rot. Bonds7

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

ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 20770771) has the molecular formula C24H20F3NO4S and a molecular weight of 475.49 g/mol. Its IUPAC name is ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID20770771
Molecular FormulaC24H20F3NO4S
Molecular Weight475.49 g/mol
Exact Mass475.11
IUPAC Nameethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCCOC(=O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)cc(C)c12
InChIInChI=1S/C24H20F3NO4S/c1-3-30-22(29)9-16-13-33-21-11-19(8-14(2)23(16)21)31-12-18-10-20(32-28-18)15-4-6-17(7-5-15)24(25,26)27/h4-8,10-11,13H,3,9,12H2,1-2H3
InChIKeyJNLTTWVNEOODLX-UHFFFAOYSA-N
XLogP6.57
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate (CID 20770771) is ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate is CCOC(=O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)cc(C)c12.
What is the InChIKey of ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is JNLTTWVNEOODLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4S/c1-3-30-22(29)9-16-13-33-21-11-19(8-14(2)23(16)21)31-12-18-10-20(32-28-18)15-4-6-17(7-5-15)24(25,26)27/h4-8,10-11,13H,3,9,12H2,1-2H3.
What are the key properties of ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 475.49 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 20770771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).