N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide

C20H15F3N2O2S — CID 143726685

IUPACN-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide
SMILESC=N/C(=C(/NC(=O)C(F)(F)F)OCc1cc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H15F3N2O2S/c1-24-17(13-7-3-2-4-8-13)18(25-19(26)20(21,22)23)27-12-15-11-14-9-5-6-10-16(14)28-15/h2-11H,1,12H2,(H,25,26)/b18-17-
InChIKeyDSQOMDLURXIWOV-ZCXUNETKSA-N
MW404.41 g/mol
LogP5.12
Rot. Bonds6

About N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide

N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide (PubChem CID 143726685) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide
PubChem CID143726685
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC NameN-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide
SMILESC=N/C(=C(/NC(=O)C(F)(F)F)OCc1cc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H15F3N2O2S/c1-24-17(13-7-3-2-4-8-13)18(25-19(26)20(21,22)23)27-12-15-11-14-9-5-6-10-16(14)28-15/h2-11H,1,12H2,(H,25,26)/b18-17-
InChIKeyDSQOMDLURXIWOV-ZCXUNETKSA-N
XLogP5.12
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide (CID 143726685) is N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide is C=N/C(=C(/NC(=O)C(F)(F)F)OCc1cc2ccccc2s1)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide?
The InChIKey is DSQOMDLURXIWOV-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c1-24-17(13-7-3-2-4-8-13)18(25-19(26)20(21,22)23)27-12-15-11-14-9-5-6-10-16(14)28-15/h2-11H,1,12H2,(H,25,26)/b18-17-.
What are the key properties of N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide?
N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide has a molecular weight of 404.41 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 143726685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).