3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole

C21H16F3NO2S — CID 142951664

IUPAC3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIInChI=1S/C21H16F3NO2S/c1-2-13-12-28-20-10-17(7-8-18(13)20)26-11-16-9-19(27-25-16)14-3-5-15(6-4-14)21(22,23)24/h3-10,12H,2,11H2,1H3
InChIKeyWLCPUENSSBNMQO-UHFFFAOYSA-N
MW403.43 g/mol
LogP6.72
Rot. Bonds5

About 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole

3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 142951664) has the molecular formula C21H16F3NO2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID142951664
Molecular FormulaC21H16F3NO2S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIInChI=1S/C21H16F3NO2S/c1-2-13-12-28-20-10-17(7-8-18(13)20)26-11-16-9-19(27-25-16)14-3-5-15(6-4-14)21(22,23)24/h3-10,12H,2,11H2,1H3
InChIKeyWLCPUENSSBNMQO-UHFFFAOYSA-N
XLogP6.72
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole (CID 142951664) is 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole is CCc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12.
What is the InChIKey of 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is WLCPUENSSBNMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2S/c1-2-13-12-28-20-10-17(7-8-18(13)20)26-11-16-9-19(27-25-16)14-3-5-15(6-4-14)21(22,23)24/h3-10,12H,2,11H2,1H3.
What are the key properties of 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 403.43 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 142951664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).