[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate

C16H14ClN3O5S — CID 7678451

IUPAC[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5S/c1-9(15(21)19-14-6-4-11(17)8-18-14)25-16(22)10-3-5-13(26-2)12(7-10)20(23)24/h3-9H,1-2H3,(H,18,19,21)/t9-/m0/s1
InChIKeyLCIVBRDLDLIVMP-VIFPVBQESA-N
MW395.82 g/mol
LogP3.55
Rot. Bonds6

About [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7678451) has the molecular formula C16H14ClN3O5S and a molecular weight of 395.82 g/mol. Its IUPAC name is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7678451
Molecular FormulaC16H14ClN3O5S
Molecular Weight395.82 g/mol
Exact Mass395.03
IUPAC Name[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5S/c1-9(15(21)19-14-6-4-11(17)8-18-14)25-16(22)10-3-5-13(26-2)12(7-10)20(23)24/h3-9H,1-2H3,(H,18,19,21)/t9-/m0/s1
InChIKeyLCIVBRDLDLIVMP-VIFPVBQESA-N
XLogP3.55
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809201
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504426
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 2602552
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30822885
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 6915185
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972547
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654979
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 2613438
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790141
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3000043

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate (CID 7678451) is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is LCIVBRDLDLIVMP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14ClN3O5S/c1-9(15(21)19-14-6-4-11(17)8-18-14)25-16(22)10-3-5-13(26-2)12(7-10)20(23)24/h3-9H,1-2H3,(H,18,19,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 395.82 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7678451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).