[3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate

C19H19NO5S — CID 143928369

IUPAC[3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate
SMILESCC(=O)Oc1ccccc1C(=O)SCC(C)COC(=O)c1cccnc1
InChIInChI=1S/C19H19NO5S/c1-13(11-24-18(22)15-6-5-9-20-10-15)12-26-19(23)16-7-3-4-8-17(16)25-14(2)21/h3-10,13H,11-12H2,1-2H3
InChIKeyRBWHYWYPNWJJDO-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.37
Rot. Bonds7

About [3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate

[3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate (PubChem CID 143928369) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate
PubChem CID143928369
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate
SMILESCC(=O)Oc1ccccc1C(=O)SCC(C)COC(=O)c1cccnc1
InChIInChI=1S/C19H19NO5S/c1-13(11-24-18(22)15-6-5-9-20-10-15)12-26-19(23)16-7-3-4-8-17(16)25-14(2)21/h3-10,13H,11-12H2,1-2H3
InChIKeyRBWHYWYPNWJJDO-UHFFFAOYSA-N
XLogP3.37
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate
CID 44622730
[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate
CID 2895243
[(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate
CID 91570647
[2-(3-hydroxy-2-methylbutyl)sulfanylcarbonylphenyl] acetate
CID 89110043
[3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
CID 29237
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
2-oxopropyl pyridine-3-carboxylate
CID 69192363
[(2S)-2-(2-aminopropanoylamino)-2-phenylethyl] pyridine-3-carboxylate
CID 146220095
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
(2-hydroxy-3-phenoxypropyl) pyridine-3-carboxylate
CID 11414636
(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate
CID 2895573

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate?
The IUPAC name of [3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate (CID 143928369) is [3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate?
The canonical SMILES for [3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate is CC(=O)Oc1ccccc1C(=O)SCC(C)COC(=O)c1cccnc1.
What is the InChIKey of [3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate?
The InChIKey is RBWHYWYPNWJJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-13(11-24-18(22)15-6-5-9-20-10-15)12-26-19(23)16-7-3-4-8-17(16)25-14(2)21/h3-10,13H,11-12H2,1-2H3.
What are the key properties of [3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate?
[3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate is sourced from PubChem (CID 143928369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).