ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate

C21H18F3N3O3S — CID 15713970

IUPACethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CC(=S)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C21H18F3N3O3S/c1-2-30-19(28)11-17-15-8-3-4-9-16(15)20(29)27(26-17)12-18(31)25-14-7-5-6-13(10-14)21(22,23)24/h3-10H,2,11-12H2,1H3,(H,25,31)
InChIKeySTSSMOYMDVSXRL-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate

ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate (PubChem CID 15713970) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate
PubChem CID15713970
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Nameethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CC(=S)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C21H18F3N3O3S/c1-2-30-19(28)11-17-15-8-3-4-9-16(15)20(29)27(26-17)12-18(31)25-14-7-5-6-13(10-14)21(22,23)24/h3-10H,2,11-12H2,1H3,(H,25,31)
InChIKeySTSSMOYMDVSXRL-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
CID 14519538
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375735
2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid
CID 15713963
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 142710325
methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162731940
ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162363988
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 29417044
ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162364127
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate (CID 15713970) is ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate is CCOC(=O)Cc1nn(CC(=S)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate?
The InChIKey is STSSMOYMDVSXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-2-30-19(28)11-17-15-8-3-4-9-16(15)20(29)27(26-17)12-18(31)25-14-7-5-6-13(10-14)21(22,23)24/h3-10H,2,11-12H2,1H3,(H,25,31).
What are the key properties of ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate?
ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate has a molecular weight of 449.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate is sourced from PubChem (CID 15713970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).