(E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C15H17F3N2O3S — CID 134026389

IUPAC(E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCOCCNC(=O)CNC(=O)/C=C/c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O3S/c1-23-9-8-19-14(22)10-20-13(21)7-4-11-2-5-12(6-3-11)24-15(16,17)18/h2-7H,8-10H2,1H3,(H,19,22)(H,20,21)/b7-4+
InChIKeyKMMRRSODIGENTF-QPJJXVBHSA-N
MW362.37 g/mol
LogP2.19
Rot. Bonds8

About (E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

(E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 134026389) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is (E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID134026389
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC Name(E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCOCCNC(=O)CNC(=O)/C=C/c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O3S/c1-23-9-8-19-14(22)10-20-13(21)7-4-11-2-5-12(6-3-11)24-15(16,17)18/h2-7H,8-10H2,1H3,(H,19,22)(H,20,21)/b7-4+
InChIKeyKMMRRSODIGENTF-QPJJXVBHSA-N
XLogP2.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetamide
CID 115575340
(E)-3-(4-acetamidophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 51339871
diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate
CID 41190946
methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate
CID 103598227
(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 55531534
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916281
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 60546571
methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate
CID 75927189
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509557
(E)-N-[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9259120

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 134026389) is (E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is COCCNC(=O)CNC(=O)/C=C/c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is KMMRRSODIGENTF-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c1-23-9-8-19-14(22)10-20-13(21)7-4-11-2-5-12(6-3-11)24-15(16,17)18/h2-7H,8-10H2,1H3,(H,19,22)(H,20,21)/b7-4+.
What are the key properties of (E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
(E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 362.37 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 134026389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).