[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

C18H21NO3S — CID 8611314

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)CCc2ccsc2)cc1
InChIInChI=1S/C18H21NO3S/c1-3-14-4-7-16(8-5-14)19-18(21)13(2)22-17(20)9-6-15-10-11-23-12-15/h4-5,7-8,10-13H,3,6,9H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyVSANZTVUTHFVBW-ZDUSSCGKSA-N
MW331.44 g/mol
LogP3.81
Rot. Bonds7

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (PubChem CID 8611314) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
PubChem CID8611314
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)CCc2ccsc2)cc1
InChIInChI=1S/C18H21NO3S/c1-3-14-4-7-16(8-5-14)19-18(21)13(2)22-17(20)9-6-15-10-11-23-12-15/h4-5,7-8,10-13H,3,6,9H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyVSANZTVUTHFVBW-ZDUSSCGKSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654696
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959325
[(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-(4-ethylanilino)-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776245
[(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
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654611

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (CID 8611314) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is CCc1ccc(NC(=O)[C@H](C)OC(=O)CCc2ccsc2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The InChIKey is VSANZTVUTHFVBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-14-4-7-16(8-5-14)19-18(21)13(2)22-17(20)9-6-15-10-11-23-12-15/h4-5,7-8,10-13H,3,6,9H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate has a molecular weight of 331.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8611314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).