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

C17H18N2O3S — CID 8860992

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1ccc(SCCNC(=O)COC(=O)c2ccncc2)cc1
InChIInChI=1S/C17H18N2O3S/c1-13-2-4-15(5-3-13)23-11-10-19-16(20)12-22-17(21)14-6-8-18-9-7-14/h2-9H,10-12H2,1H3,(H,19,20)
InChIKeyNSIPBWOWHDGCMH-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.46
Rot. Bonds7

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

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 8860992) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID8860992
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate
SMILESCc1ccc(SCCNC(=O)COC(=O)c2ccncc2)cc1
InChIInChI=1S/C17H18N2O3S/c1-13-2-4-15(5-3-13)23-11-10-19-16(20)12-22-17(21)14-6-8-18-9-7-14/h2-9H,10-12H2,1H3,(H,19,20)
InChIKeyNSIPBWOWHDGCMH-UHFFFAOYSA-N
XLogP2.46
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.46
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-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878689
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16562317
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18197231
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7629918
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8952460
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8937377
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060784
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8935953
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 33195214
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7628866

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate (CID 8860992) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate is Cc1ccc(SCCNC(=O)COC(=O)c2ccncc2)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is NSIPBWOWHDGCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-13-2-4-15(5-3-13)23-11-10-19-16(20)12-22-17(21)14-6-8-18-9-7-14/h2-9H,10-12H2,1H3,(H,19,20).
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 8860992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).