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

C22H15ClF3NO4S — CID 20770823

IUPACmethyl 2-[4-chloro-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)cc(Cl)c12
InChIInChI=1S/C22H15ClF3NO4S/c1-29-20(28)6-13-11-32-19-9-16(8-17(23)21(13)19)30-10-15-7-18(31-27-15)12-2-4-14(5-3-12)22(24,25)26/h2-5,7-9,11H,6,10H2,1H3
InChIKeyRQLDTVKRTJOZSG-UHFFFAOYSA-N
MW481.88 g/mol
LogP6.52
Rot. Bonds6

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

methyl 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 20770823) has the molecular formula C22H15ClF3NO4S and a molecular weight of 481.88 g/mol. Its IUPAC name is methyl 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID20770823
Molecular FormulaC22H15ClF3NO4S
Molecular Weight481.88 g/mol
Exact Mass481.04
IUPAC Namemethyl 2-[4-chloro-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)cc(Cl)c12
InChIInChI=1S/C22H15ClF3NO4S/c1-29-20(28)6-13-11-32-19-9-16(8-17(23)21(13)19)30-10-15-7-18(31-27-15)12-2-4-14(5-3-12)22(24,25)26/h2-5,7-9,11H,6,10H2,1H3
InChIKeyRQLDTVKRTJOZSG-UHFFFAOYSA-N
XLogP6.52
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.88
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate (CID 20770823) is methyl 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-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)cc(Cl)c12.
What is the InChIKey of methyl 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is RQLDTVKRTJOZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3NO4S/c1-29-20(28)6-13-11-32-19-9-16(8-17(23)21(13)19)30-10-15-7-18(31-27-15)12-2-4-14(5-3-12)22(24,25)26/h2-5,7-9,11H,6,10H2,1H3.
What are the key properties of methyl 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate?
methyl 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 481.88 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 20770823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).