[1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate

C20H17NO4S — CID 4597020

IUPAC[1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H17NO4S/c1-14(24-20(23)18-8-5-13-26-18)19(22)21-15-9-11-17(12-10-15)25-16-6-3-2-4-7-16/h2-14H,1H3,(H,21,22)
InChIKeyQHKXFHCHZMQDJY-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.72
Rot. Bonds6

About [1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate (PubChem CID 4597020) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate
PubChem CID4597020
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H17NO4S/c1-14(24-20(23)18-8-5-13-26-18)19(22)21-15-9-11-17(12-10-15)25-16-6-3-2-4-7-16/h2-14H,1H3,(H,21,22)
InChIKeyQHKXFHCHZMQDJY-UHFFFAOYSA-N
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631489
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] thiophene-2-carboxylate
CID 2570849
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791759
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 51616553
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320597
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 3451323
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700545
[(2S)-1-anilino-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498436

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate (CID 4597020) is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate is CC(OC(=O)c1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate?
The InChIKey is QHKXFHCHZMQDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-14(24-20(23)18-8-5-13-26-18)19(22)21-15-9-11-17(12-10-15)25-16-6-3-2-4-7-16/h2-14H,1H3,(H,21,22).
What are the key properties of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate?
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 4597020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).