2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C18H18F2N2O4S — CID 24606467

IUPAC2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCOc1cc(/C=N/OCC(=O)N2CCc3sccc3C2)ccc1OC(F)F
InChIInChI=1S/C18H18F2N2O4S/c1-24-15-8-12(2-3-14(15)26-18(19)20)9-21-25-11-17(23)22-6-4-16-13(10-22)5-7-27-16/h2-3,5,7-9,18H,4,6,10-11H2,1H3/b21-9+
InChIKeySKBGEUGYKUQGOS-ZVBGSRNCSA-N
MW396.42 g/mol
LogP3.29
Rot. Bonds7

About 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 24606467) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID24606467
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCOc1cc(/C=N/OCC(=O)N2CCc3sccc3C2)ccc1OC(F)F
InChIInChI=1S/C18H18F2N2O4S/c1-24-15-8-12(2-3-14(15)26-18(19)20)9-21-25-11-17(23)22-6-4-16-13(10-22)5-7-27-16/h2-3,5,7-9,18H,4,6,10-11H2,1H3/b21-9+
InChIKeySKBGEUGYKUQGOS-ZVBGSRNCSA-N
XLogP3.29
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 17476869
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 16545202
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-pentan-3-ylacetamide
CID 2438469
4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide
CID 55501214
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(3,4-dimethoxyphenyl)acetamide
CID 7665174
2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24608098
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(4-methylphenyl)acetamide
CID 7665044
(E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 30218903
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(2,4,6-trichlorophenyl)acetamide
CID 42967731
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 42904150
2-[(E)-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-morpholin-4-ylethanone
CID 122179941
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 55502904

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 24606467) is 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is COc1cc(/C=N/OCC(=O)N2CCc3sccc3C2)ccc1OC(F)F.
What is the InChIKey of 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is SKBGEUGYKUQGOS-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c1-24-15-8-12(2-3-14(15)26-18(19)20)9-21-25-11-17(23)22-6-4-16-13(10-22)5-7-27-16/h2-3,5,7-9,18H,4,6,10-11H2,1H3/b21-9+.
What are the key properties of 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 396.42 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 24606467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).