[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

C17H20F2N2O4S2 — CID 8959990

IUPAC[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESC[C@@H](OC(=O)CSC(=S)N1CCCC1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C17H20F2N2O4S2/c1-11(24-14(22)10-27-17(26)21-8-4-5-9-21)15(23)20-12-6-2-3-7-13(12)25-16(18)19/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,20,23)/t11-/m1/s1
InChIKeyLQPMLMTUPCZDJZ-LLVKDONJSA-N
MW418.49 g/mol
LogP3.27
Rot. Bonds7

About [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (PubChem CID 8959990) has the molecular formula C17H20F2N2O4S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.

Molecular Properties

Compound Name[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
PubChem CID8959990
Molecular FormulaC17H20F2N2O4S2
Molecular Weight418.49 g/mol
Exact Mass418.08
IUPAC Name[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESC[C@@H](OC(=O)CSC(=S)N1CCCC1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C17H20F2N2O4S2/c1-11(24-14(22)10-27-17(26)21-8-4-5-9-21)15(23)20-12-6-2-3-7-13(12)25-16(18)19/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,20,23)/t11-/m1/s1
InChIKeyLQPMLMTUPCZDJZ-LLVKDONJSA-N
XLogP3.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.27
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

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660645
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959525
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 46618680
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8960000
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
CID 46641324
2-[2-(difluoromethoxy)anilino]-1-pyrrolidin-1-ylethanone
CID 43217747
2-(cyclopropylmethoxy)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 86846916
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308291
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55423853
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959535
1-(azepan-1-yl)-2-[2-(difluoromethoxy)anilino]ethanone
CID 43217745

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The IUPAC name of [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (CID 8959990) is [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.
What is the SMILES notation for [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The canonical SMILES for [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is C[C@@H](OC(=O)CSC(=S)N1CCCC1)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The InChIKey is LQPMLMTUPCZDJZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20F2N2O4S2/c1-11(24-14(22)10-27-17(26)21-8-4-5-9-21)15(23)20-12-6-2-3-7-13(12)25-16(18)19/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,20,23)/t11-/m1/s1.
What are the key properties of [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate has a molecular weight of 418.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is sourced from PubChem (CID 8959990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).