2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one

C17H18F3NO2S2 — CID 70441327

IUPAC2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
SMILESCCOC=C1SC(NCSCC)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H18F3NO2S2/c1-3-23-9-13-15(22)14(16(25-13)21-10-24-4-2)11-6-5-7-12(8-11)17(18,19)20/h5-9,21H,3-4,10H2,1-2H3
InChIKeyTZWSBKFMLQJKMO-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.87
Rot. Bonds7

About 2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one

2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one (PubChem CID 70441327) has the molecular formula C17H18F3NO2S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one.

Molecular Properties

Compound Name2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
PubChem CID70441327
Molecular FormulaC17H18F3NO2S2
Molecular Weight389.46 g/mol
Exact Mass389.07
IUPAC Name2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
SMILESCCOC=C1SC(NCSCC)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H18F3NO2S2/c1-3-23-9-13-15(22)14(16(25-13)21-10-24-4-2)11-6-5-7-12(8-11)17(18,19)20/h5-9,21H,3-4,10H2,1-2H3
InChIKeyTZWSBKFMLQJKMO-UHFFFAOYSA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
CID 70426065
5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 54236785
2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 70452783
2-[(2-fluoro-1H-inden-1-yl)methylidene]-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
CID 70441055
5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
CID 70441029
5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153223
5-ethyl-3-(ethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153153
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54229522
methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate
CID 151304625
ethoxy-dimethoxy-[4-[3-(trifluoromethyl)phenyl]phenyl]silane
CID 90173483
sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate
CID 46741398

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The IUPAC name of 2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one (CID 70441327) is 2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one.
What is the SMILES notation for 2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The canonical SMILES for 2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one is CCOC=C1SC(NCSCC)=C(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The InChIKey is TZWSBKFMLQJKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2S2/c1-3-23-9-13-15(22)14(16(25-13)21-10-24-4-2)11-6-5-7-12(8-11)17(18,19)20/h5-9,21H,3-4,10H2,1-2H3.
What are the key properties of 2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one has a molecular weight of 389.46 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one is sourced from PubChem (CID 70441327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).