methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate

C12H14FNO5S — CID 170822598

IUPACmethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CSC(C)=O)cnc1F
InChIInChI=1S/C12H14FNO5S/c1-6(15)20-5-9(16)10(17)7-3-8(12(18)19-2)11(13)14-4-7/h3-4,9-10,16-17H,5H2,1-2H3
InChIKeyFXRGYMPGMOFFHJ-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.68
Rot. Bonds5

About methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate

methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate (PubChem CID 170822598) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
PubChem CID170822598
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Namemethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CSC(C)=O)cnc1F
InChIInChI=1S/C12H14FNO5S/c1-6(15)20-5-9(16)10(17)7-3-8(12(18)19-2)11(13)14-4-7/h3-4,9-10,16-17H,5H2,1-2H3
InChIKeyFXRGYMPGMOFFHJ-UHFFFAOYSA-N
XLogP0.68
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
CID 171860646
methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-3-carboxylate
CID 170822386
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid
CID 170822358
methyl 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 170822396
S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822048
methyl 2-fluoro-5-iodopyridine-3-carboxylate
CID 130882926
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821398
S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822281
S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821649
methyl 2-amino-5-(4-amino-1,2-dihydroxy-4-oxobutyl)pyridine-3-carboxylate
CID 171899806
methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894463

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate (CID 170822598) is methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate is COC(=O)c1cc(C(O)C(O)CSC(C)=O)cnc1F.
What is the InChIKey of methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate?
The InChIKey is FXRGYMPGMOFFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-6(15)20-5-9(16)10(17)7-3-8(12(18)19-2)11(13)14-4-7/h3-4,9-10,16-17H,5H2,1-2H3.
What are the key properties of methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate?
methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate is sourced from PubChem (CID 170822598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).