methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate

C17H22F3NO2S — CID 623297

IUPACmethyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCc1ccc(NC(SC(C)(C)C)=C(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2S/c1-6-11-7-9-12(10-8-11)21-14(24-16(2,3)4)13(15(22)23-5)17(18,19)20/h7-10,21H,6H2,1-5H3
InChIKeyAMORTQAJLDOVOW-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.14
Rot. Bonds5

About methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate

methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate (PubChem CID 623297) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
PubChem CID623297
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Namemethyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCc1ccc(NC(SC(C)(C)C)=C(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2S/c1-6-11-7-9-12(10-8-11)21-14(24-16(2,3)4)13(15(22)23-5)17(18,19)20/h7-10,21H,6H2,1-5H3
InChIKeyAMORTQAJLDOVOW-UHFFFAOYSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate 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

ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 2741422
Ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 3701516
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528
Ethyl 3-(4-ethylphenyl)-4-methyl-2-(2,2,2-trifluoro-1-methoxycarbonylethylidene)-2,3-dihydrothiazole-5-carboxylate
CID 634451
methyl (2Z)-3-(benzylsulfanyl)-3-[(4-methylphenyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 6515606
ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate
CID 11300263
ethyl (Z)-2-methyl-3-[4-(trifluoromethyl)anilino]but-2-enoate
CID 44603968
ethyl (E)-3-amino-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 98117569
methyl (Z)-3-anilino-3-benzylsulfanyl-2-(trifluoromethyl)prop-2-enoate
CID 134920767
methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 134920770
methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 134921843
ethyl (E)-4,4,4-trifluoro-3-(4-propan-2-ylanilino)but-2-enoate
CID 166436989

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate (CID 623297) is methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate is CCc1ccc(NC(SC(C)(C)C)=C(C(=O)OC)C(F)(F)F)cc1.
What is the InChIKey of methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is AMORTQAJLDOVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-6-11-7-9-12(10-8-11)21-14(24-16(2,3)4)13(15(22)23-5)17(18,19)20/h7-10,21H,6H2,1-5H3.
What are the key properties of methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate?
methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 361.43 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 623297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).