2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

C20H22FNO3S2 — CID 7465496

IUPAC2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCCSc2ccccc2F)c(C)c1
InChIInChI=1S/C20H22FNO3S2/c1-14-7-8-17(15(2)11-14)22-19(23)12-26-13-20(24)25-9-10-27-18-6-4-3-5-16(18)21/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyKWWAYBNLTMYKOV-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.45
Rot. Bonds9

About 2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7465496) has the molecular formula C20H22FNO3S2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7465496
Molecular FormulaC20H22FNO3S2
Molecular Weight407.53 g/mol
Exact Mass407.10
IUPAC Name2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCCSc2ccccc2F)c(C)c1
InChIInChI=1S/C20H22FNO3S2/c1-14-7-8-17(15(2)11-14)22-19(23)12-26-13-20(24)25-9-10-27-18-6-4-3-5-16(18)21/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyKWWAYBNLTMYKOV-UHFFFAOYSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430388
ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429835
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
N-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 26683495
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429916
N-(2-chloro-4-methylphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 16567890
2-(2,5-dimethylphenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 2616290
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
ethyl 2-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]sulfanylacetate
CID 8604529
2-(2-fluorophenyl)sulfanylethyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567154
2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-prop-2-enylacetamide
CID 9442218

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 7465496) is 2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for 2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)OCCSc2ccccc2F)c(C)c1.
What is the InChIKey of 2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is KWWAYBNLTMYKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S2/c1-14-7-8-17(15(2)11-14)22-19(23)12-26-13-20(24)25-9-10-27-18-6-4-3-5-16(18)21/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23).
What are the key properties of 2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 407.53 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7465496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).