S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

C14H20N2O4S — CID 171876528

IUPACS-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)Nc1ccc(C(O)C(O)CCSC(C)=O)c(C)n1
InChIInChI=1S/C14H20N2O4S/c1-8-11(4-5-13(15-8)16-9(2)17)14(20)12(19)6-7-21-10(3)18/h4-5,12,14,19-20H,6-7H2,1-3H3,(H,15,16,17)
InChIKeyQBNZLUIDDZTYOD-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.41
Rot. Bonds6

About S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876528) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876528
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameS-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)Nc1ccc(C(O)C(O)CCSC(C)=O)c(C)n1
InChIInChI=1S/C14H20N2O4S/c1-8-11(4-5-13(15-8)16-9(2)17)14(20)12(19)6-7-21-10(3)18/h4-5,12,14,19-20H,6-7H2,1-3H3,(H,15,16,17)
InChIKeyQBNZLUIDDZTYOD-UHFFFAOYSA-N
XLogP1.41
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate with MolForge

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Related Compounds

S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875619
N-[6-methyl-5-(1,2,3-trihydroxypropyl)-2-pyridinyl]acetamide
CID 170818483
N-[5-[1,2-dihydroxy-3-(methylamino)propyl]-6-methyl-2-pyridinyl]acetamide
CID 171858585
S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876371
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171876567
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875962
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210

Frequently Asked Questions

What is the IUPAC name of S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate (CID 171876528) is S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)Nc1ccc(C(O)C(O)CCSC(C)=O)c(C)n1.
What is the InChIKey of S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is QBNZLUIDDZTYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-8-11(4-5-13(15-8)16-9(2)17)14(20)12(19)6-7-21-10(3)18/h4-5,12,14,19-20H,6-7H2,1-3H3,(H,15,16,17).
What are the key properties of S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 312.39 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).