[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C14H16Cl2N2O5S — CID 8736084

IUPAC[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESC[C@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N2O5S/c1-8(14(20)18-13-11(16)5-10(15)6-17-13)23-12(19)4-9-2-3-24(21,22)7-9/h5-6,8-9H,2-4,7H2,1H3,(H,17,18,20)/t8-,9+/m0/s1
InChIKeyWXZDYEQDSIWORF-DTWKUNHWSA-N
MW395.26 g/mol
LogP2.08
Rot. Bonds5

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736084) has the molecular formula C14H16Cl2N2O5S and a molecular weight of 395.26 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8736084
Molecular FormulaC14H16Cl2N2O5S
Molecular Weight395.26 g/mol
Exact Mass394.02
IUPAC Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESC[C@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N2O5S/c1-8(14(20)18-13-11(16)5-10(15)6-17-13)23-12(19)4-9-2-3-24(21,22)7-9/h5-6,8-9H,2-4,7H2,1H3,(H,17,18,20)/t8-,9+/m0/s1
InChIKeyWXZDYEQDSIWORF-DTWKUNHWSA-N
XLogP2.08
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736086
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-cyclohexylacetate
CID 4257149
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065769
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 41152286
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352139
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736418
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 9134802
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55425725
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736243
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736229
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265912
(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 4668174

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 8736084) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is C[C@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is WXZDYEQDSIWORF-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H16Cl2N2O5S/c1-8(14(20)18-13-11(16)5-10(15)6-17-13)23-12(19)4-9-2-3-24(21,22)7-9/h5-6,8-9H,2-4,7H2,1H3,(H,17,18,20)/t8-,9+/m0/s1.
What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 395.26 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).