5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one

C18H20F3NOS3 — CID 70426065

IUPAC5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
SMILESCCSCCN(C)C1=C(c2cccc(C(F)(F)F)c2)C(=O)C(=CSC)S1
InChIInChI=1S/C18H20F3NOS3/c1-4-25-9-8-22(2)17-15(16(23)14(26-17)11-24-3)12-6-5-7-13(10-12)18(19,20)21/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyOEOFURMDUONDDH-UHFFFAOYSA-N
MW419.56 g/mol
LogP5.58
Rot. Bonds7

About 5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one

5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one (PubChem CID 70426065) has the molecular formula C18H20F3NOS3 and a molecular weight of 419.56 g/mol. Its IUPAC name is 5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one.

Molecular Properties

Compound Name5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
PubChem CID70426065
Molecular FormulaC18H20F3NOS3
Molecular Weight419.56 g/mol
Exact Mass419.07
IUPAC Name5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
SMILESCCSCCN(C)C1=C(c2cccc(C(F)(F)F)c2)C(=O)C(=CSC)S1
InChIInChI=1S/C18H20F3NOS3/c1-4-25-9-8-22(2)17-15(16(23)14(26-17)11-24-3)12-6-5-7-13(10-12)18(19,20)21/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyOEOFURMDUONDDH-UHFFFAOYSA-N
XLogP5.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The IUPAC name of 5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one (CID 70426065) is 5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one.
What is the SMILES notation for 5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The canonical SMILES for 5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one is CCSCCN(C)C1=C(c2cccc(C(F)(F)F)c2)C(=O)C(=CSC)S1.
What is the InChIKey of 5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The InChIKey is OEOFURMDUONDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NOS3/c1-4-25-9-8-22(2)17-15(16(23)14(26-17)11-24-3)12-6-5-7-13(10-12)18(19,20)21/h5-7,10-11H,4,8-9H2,1-3H3.
What are the key properties of 5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one has a molecular weight of 419.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethylsulfanylethyl(methyl)amino]-2-(methylsulfanylmethylidene)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one is sourced from PubChem (CID 70426065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).