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

C19H20FNO3S — CID 7430388

IUPAC(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCc2ccccc2F)c(C)c1
InChIInChI=1S/C19H20FNO3S/c1-13-7-8-17(14(2)9-13)21-18(22)11-25-12-19(23)24-10-15-5-3-4-6-16(15)20/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyPKBDMSRZNPOAKR-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.86
Rot. Bonds7

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

(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7430388) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7430388
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCc2ccccc2F)c(C)c1
InChIInChI=1S/C19H20FNO3S/c1-13-7-8-17(14(2)9-13)21-18(22)11-25-12-19(23)24-10-15-5-3-4-6-16(15)20/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyPKBDMSRZNPOAKR-UHFFFAOYSA-N
XLogP3.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7465496
(2-fluorophenyl)methyl N-(2,4-dimethylphenyl)carbamate
CID 127520358
ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
ethyl 2-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]sulfanylacetate
CID 8604529
N-(2,4-dimethylphenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 31087808
2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30905320
2-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 7969125
benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812607
[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429835
N-(2,4-dimethylphenyl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 8966249
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429916
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of (2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 7430388) is (2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for (2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)OCc2ccccc2F)c(C)c1.
What is the InChIKey of (2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is PKBDMSRZNPOAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-13-7-8-17(14(2)9-13)21-18(22)11-25-12-19(23)24-10-15-5-3-4-6-16(15)20/h3-9H,10-12H2,1-2H3,(H,21,22).
What are the key properties of (2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 361.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7430388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).