(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide

C19H24F2N2O5S — CID 56520803

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC2CS(=O)(=O)CC2N2CCCC2)c1OC(F)F
InChIInChI=1S/C19H24F2N2O5S/c1-27-16-6-4-5-13(18(16)28-19(20)21)7-8-17(24)22-14-11-29(25,26)12-15(14)23-9-2-3-10-23/h4-8,14-15,19H,2-3,9-12H2,1H3,(H,22,24)/b8-7+
InChIKeyZQVCLGSQPVHSOU-BQYQJAHWSA-N
MW430.47 g/mol
LogP1.69
Rot. Bonds7

About (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide (PubChem CID 56520803) has the molecular formula C19H24F2N2O5S and a molecular weight of 430.47 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
PubChem CID56520803
Molecular FormulaC19H24F2N2O5S
Molecular Weight430.47 g/mol
Exact Mass430.14
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC2CS(=O)(=O)CC2N2CCCC2)c1OC(F)F
InChIInChI=1S/C19H24F2N2O5S/c1-27-16-6-4-5-13(18(16)28-19(20)21)7-8-17(24)22-14-11-29(25,26)12-15(14)23-9-2-3-10-23/h4-8,14-15,19H,2-3,9-12H2,1H3,(H,22,24)/b8-7+
InChIKeyZQVCLGSQPVHSOU-BQYQJAHWSA-N
XLogP1.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 56520798
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980532
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
CID 56520802
(E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 8004597
(E)-N-[1-(2-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46612539
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550
(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 56522333
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide
CID 94550209
(E)-N-(4-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26701108
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
CID 56521835

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide (CID 56520803) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide is COc1cccc(/C=C/C(=O)NC2CS(=O)(=O)CC2N2CCCC2)c1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide?
The InChIKey is ZQVCLGSQPVHSOU-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H24F2N2O5S/c1-27-16-6-4-5-13(18(16)28-19(20)21)7-8-17(24)22-14-11-29(25,26)12-15(14)23-9-2-3-10-23/h4-8,14-15,19H,2-3,9-12H2,1H3,(H,22,24)/b8-7+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide has a molecular weight of 430.47 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 56520803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).