[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate

C16H15ClN2O3S — CID 8860404

IUPAC[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate
SMILESO=C(COC(=O)c1ccccn1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O3S/c17-12-4-6-13(7-5-12)23-10-9-19-15(20)11-22-16(21)14-3-1-2-8-18-14/h1-8H,9-11H2,(H,19,20)
InChIKeyGOYCDYPPLYBPCC-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.80
Rot. Bonds7

About [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate

[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 8860404) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID8860404
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate
SMILESO=C(COC(=O)c1ccccn1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O3S/c17-12-4-6-13(7-5-12)23-10-9-19-15(20)11-22-16(21)14-3-1-2-8-18-14/h1-8H,9-11H2,(H,19,20)
InChIKeyGOYCDYPPLYBPCC-UHFFFAOYSA-N
XLogP2.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2624513
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8872357
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630702
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate
CID 8953511
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7628866
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethoxy)acetamide
CID 78808707
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 8953509
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954492
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 8938146
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 7629243
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,5-dichlorophenoxy)acetamide
CID 18266874
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate
CID 8953636

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate (CID 8860404) is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate is O=C(COC(=O)c1ccccn1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is GOYCDYPPLYBPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c17-12-4-6-13(7-5-12)23-10-9-19-15(20)11-22-16(21)14-3-1-2-8-18-14/h1-8H,9-11H2,(H,19,20).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate?
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 350.83 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 8860404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).