[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

C18H19NO4S — CID 46814821

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)CCc2ccsc2)c1
InChIInChI=1S/C18H19NO4S/c1-12(20)15-4-3-5-16(10-15)19-18(22)13(2)23-17(21)7-6-14-8-9-24-11-14/h3-5,8-11,13H,6-7H2,1-2H3,(H,19,22)
InChIKeyGRWOUTSHQUAUDE-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.45
Rot. Bonds7

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (PubChem CID 46814821) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
PubChem CID46814821
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)CCc2ccsc2)c1
InChIInChI=1S/C18H19NO4S/c1-12(20)15-4-3-5-16(10-15)19-18(22)13(2)23-17(21)7-6-14-8-9-24-11-14/h3-5,8-11,13H,6-7H2,1-2H3,(H,19,22)
InChIKeyGRWOUTSHQUAUDE-UHFFFAOYSA-N
XLogP3.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959358
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611314
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959386
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 9062741
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654696
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227088
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959325
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 7524359
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55441354

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (CID 46814821) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCc2ccsc2)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The InChIKey is GRWOUTSHQUAUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12(20)15-4-3-5-16(10-15)19-18(22)13(2)23-17(21)7-6-14-8-9-24-11-14/h3-5,8-11,13H,6-7H2,1-2H3,(H,19,22).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate has a molecular weight of 345.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 46814821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).