N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide

C21H18F4N2O3S — CID 6286222

IUPACN-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2csc3ccccc23)cc1COCC(F)(F)C(F)F
InChIInChI=1S/C21H18F4N2O3S/c1-29-17-7-6-13(8-14(17)10-30-12-21(24,25)20(22)23)9-26-27-19(28)16-11-31-18-5-3-2-4-15(16)18/h2-9,11,20H,10,12H2,1H3,(H,27,28)/b26-9-
InChIKeyYAFCHBGFJNVFNR-WMDMUMDLSA-N
MW454.45 g/mol
LogP5.09
Rot. Bonds9

About N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide

N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide (PubChem CID 6286222) has the molecular formula C21H18F4N2O3S and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide
PubChem CID6286222
Molecular FormulaC21H18F4N2O3S
Molecular Weight454.45 g/mol
Exact Mass454.10
IUPAC NameN-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2csc3ccccc23)cc1COCC(F)(F)C(F)F
InChIInChI=1S/C21H18F4N2O3S/c1-29-17-7-6-13(8-14(17)10-30-12-21(24,25)20(22)23)9-26-27-19(28)16-11-31-18-5-3-2-4-15(16)18/h2-9,11,20H,10,12H2,1H3,(H,27,28)/b26-9-
InChIKeyYAFCHBGFJNVFNR-WMDMUMDLSA-N
XLogP5.09
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dihydroxy-N-[(E)-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]benzamide
CID 46496635
2-methoxy-N-[[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]benzamide
CID 24818622
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide
CID 842303
2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 39818748
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one
CID 19542889
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 2828053
N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576686
1-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 136742494
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6160205
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
CID 6873026
[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3779097

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide (CID 6286222) is N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide is COc1ccc(/C=N\NC(=O)c2csc3ccccc23)cc1COCC(F)(F)C(F)F.
What is the InChIKey of N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide?
The InChIKey is YAFCHBGFJNVFNR-WMDMUMDLSA-N. The full InChI is InChI=1S/C21H18F4N2O3S/c1-29-17-7-6-13(8-14(17)10-30-12-21(24,25)20(22)23)9-26-27-19(28)16-11-31-18-5-3-2-4-15(16)18/h2-9,11,20H,10,12H2,1H3,(H,27,28)/b26-9-.
What are the key properties of N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide?
N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6286222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).