[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone

C16H11ClF3N3O3S — CID 139000399

IUPAC[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone
SMILESO=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CCOCC1c1ncon1
InChIInChI=1S/C16H11ClF3N3O3S/c17-12-9-2-1-8(16(18,19)20)5-11(9)27-13(12)15(24)23-3-4-25-6-10(23)14-21-7-26-22-14/h1-2,5,7,10H,3-4,6H2
InChIKeyHFEQJOBXJSWJIB-UHFFFAOYSA-N
MW417.80 g/mol
LogP4.17
Rot. Bonds2

About [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone

[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone (PubChem CID 139000399) has the molecular formula C16H11ClF3N3O3S and a molecular weight of 417.80 g/mol. Its IUPAC name is [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone
PubChem CID139000399
Molecular FormulaC16H11ClF3N3O3S
Molecular Weight417.80 g/mol
Exact Mass417.02
IUPAC Name[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone
SMILESO=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CCOCC1c1ncon1
InChIInChI=1S/C16H11ClF3N3O3S/c17-12-9-2-1-8(16(18,19)20)5-11(9)27-13(12)15(24)23-3-4-25-6-10(23)14-21-7-26-22-14/h1-2,5,7,10H,3-4,6H2
InChIKeyHFEQJOBXJSWJIB-UHFFFAOYSA-N
XLogP4.17
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone?
The IUPAC name of [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone (CID 139000399) is [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone.
What is the SMILES notation for [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone?
The canonical SMILES for [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone is O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CCOCC1c1ncon1.
What is the InChIKey of [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone?
The InChIKey is HFEQJOBXJSWJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O3S/c17-12-9-2-1-8(16(18,19)20)5-11(9)27-13(12)15(24)23-3-4-25-6-10(23)14-21-7-26-22-14/h1-2,5,7,10H,3-4,6H2.
What are the key properties of [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone?
[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone has a molecular weight of 417.80 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 139000399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).