[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

C22H18F2N2O4S — CID 2340519

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1cc(F)ccc1F
InChIInChI=1S/C22H18F2N2O4S/c23-15-8-9-16(24)17(12-15)25-20(27)13-30-22(29)18(11-14-5-2-1-3-6-14)26-21(28)19-7-4-10-31-19/h1-10,12,18H,11,13H2,(H,25,27)(H,26,28)/t18-/m0/s1
InChIKeyYWPUWRQNNIMLBA-SFHVURJKSA-N
MW444.46 g/mol
LogP3.55
Rot. Bonds8

About [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 2340519) has the molecular formula C22H18F2N2O4S and a molecular weight of 444.46 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
PubChem CID2340519
Molecular FormulaC22H18F2N2O4S
Molecular Weight444.46 g/mol
Exact Mass444.10
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1cc(F)ccc1F
InChIInChI=1S/C22H18F2N2O4S/c23-15-8-9-16(24)17(12-15)25-20(27)13-30-22(29)18(11-14-5-2-1-3-6-14)26-21(28)19-7-4-10-31-19/h1-10,12,18H,11,13H2,(H,25,27)(H,26,28)/t18-/m0/s1
InChIKeyYWPUWRQNNIMLBA-SFHVURJKSA-N
XLogP3.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 122196547
CID 122196547
(2-morpholin-4-yl-2-oxoethyl) (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2097635
[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2358443
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2385732
[2-(2-Cyanoanilino)-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2409339
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 2478990
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2930750
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(2,5-dimethylphenyl)amino]-4-oxo-4-phenylbutanoate
CID 2931822
Thiophene-2-carboxylic acid [((2-fluoro-phenyl)-{phenyl-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-carbamoyl)-methyl]-amide
CID 3215876
[2-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4310744
[1-(3-Acetylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 5057095

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (CID 2340519) is [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is YWPUWRQNNIMLBA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F2N2O4S/c23-15-8-9-16(24)17(12-15)25-20(27)13-30-22(29)18(11-14-5-2-1-3-6-14)26-21(28)19-7-4-10-31-19/h1-10,12,18H,11,13H2,(H,25,27)(H,26,28)/t18-/m0/s1.
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 444.46 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 2340519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).