[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

C17H17F2NO3S2 — CID 8959325

IUPAC[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccsc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H17F2NO3S2/c1-11(23-15(21)7-2-12-8-9-24-10-12)16(22)20-13-3-5-14(6-4-13)25-17(18)19/h3-6,8-11,17H,2,7H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyHRQKBGLIZLJBFO-LLVKDONJSA-N
MW385.46 g/mol
LogP4.57
Rot. Bonds8

About [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (PubChem CID 8959325) has the molecular formula C17H17F2NO3S2 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
PubChem CID8959325
Molecular FormulaC17H17F2NO3S2
Molecular Weight385.46 g/mol
Exact Mass385.06
IUPAC Name[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccsc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H17F2NO3S2/c1-11(23-15(21)7-2-12-8-9-24-10-12)16(22)20-13-3-5-14(6-4-13)25-17(18)19/h3-6,8-11,17H,2,7H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyHRQKBGLIZLJBFO-LLVKDONJSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611314
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654696
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959358
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 46814821
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959386
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654468
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 2591052
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959363
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959371
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 9062741
[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737141
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654611

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (CID 8959325) is [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is C[C@@H](OC(=O)CCc1ccsc1)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The InChIKey is HRQKBGLIZLJBFO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17F2NO3S2/c1-11(23-15(21)7-2-12-8-9-24-10-12)16(22)20-13-3-5-14(6-4-13)25-17(18)19/h3-6,8-11,17H,2,7H2,1H3,(H,20,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate has a molecular weight of 385.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8959325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).