[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate

C21H17Cl2N3O4S — CID 4584496

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)NC(=O)c1cccs1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2N3O4S/c22-14-10-15(23)19(24-11-14)26-18(27)12-30-21(29)16(9-13-5-2-1-3-6-13)25-20(28)17-7-4-8-31-17/h1-8,10-11,16H,9,12H2,(H,25,28)(H,24,26,27)
InChIKeyLQEGILQREUXFTK-UHFFFAOYSA-N
MW478.36 g/mol
LogP3.97
Rot. Bonds8

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 4584496) has the molecular formula C21H17Cl2N3O4S and a molecular weight of 478.36 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
PubChem CID4584496
Molecular FormulaC21H17Cl2N3O4S
Molecular Weight478.36 g/mol
Exact Mass477.03
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)NC(=O)c1cccs1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2N3O4S/c22-14-10-15(23)19(24-11-14)26-18(27)12-30-21(29)16(9-13-5-2-1-3-6-13)25-20(28)17-7-4-8-31-17/h1-8,10-11,16H,9,12H2,(H,25,28)(H,24,26,27)
InChIKeyLQEGILQREUXFTK-UHFFFAOYSA-N
XLogP3.97
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 4179994
dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 4248824
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55358067
(3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2102828
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2373568
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2378628
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-phenylmethoxybenzoate
CID 4184238
N-(3,5-dichloro-2-pyridinyl)thiophene-2-carbothioamide
CID 14003965
N-[1-(4-chloro-2-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55345705
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 3273541
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662447
[2-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-oxoethyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 98409881

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate (CID 4584496) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate is O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1cccs1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is LQEGILQREUXFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4S/c22-14-10-15(23)19(24-11-14)26-18(27)12-30-21(29)16(9-13-5-2-1-3-6-13)25-20(28)17-7-4-8-31-17/h1-8,10-11,16H,9,12H2,(H,25,28)(H,24,26,27).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 478.36 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 4584496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).