S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate

C12H15N3O3S — CID 171876061

IUPACS-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cnc2nc[nH]c2c1
InChIInChI=1S/C12H15N3O3S/c1-7(16)19-3-2-10(17)11(18)8-4-9-12(13-5-8)15-6-14-9/h4-6,10-11,17-18H,2-3H2,1H3,(H,13,14,15)
InChIKeyFAJOKNVILVZAMW-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.02
Rot. Bonds5

About S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate

S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate (PubChem CID 171876061) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate
PubChem CID171876061
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameS-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cnc2nc[nH]c2c1
InChIInChI=1S/C12H15N3O3S/c1-7(16)19-3-2-10(17)11(18)8-4-9-12(13-5-8)15-6-14-9/h4-6,10-11,17-18H,2-3H2,1H3,(H,13,14,15)
InChIKeyFAJOKNVILVZAMW-UHFFFAOYSA-N
XLogP1.02
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[3,4-dihydroxy-4-(1H-pyrazolo[4,5-b]pyridin-6-yl)butyl] ethanethioate
CID 171876062
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875690
S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876018
S-[4-(6-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876253
S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
CID 171876094
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate
CID 171876810
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875544
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate
CID 171876811

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate (CID 171876061) is S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cnc2nc[nH]c2c1.
What is the InChIKey of S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate?
The InChIKey is FAJOKNVILVZAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7(16)19-3-2-10(17)11(18)8-4-9-12(13-5-8)15-6-14-9/h4-6,10-11,17-18H,2-3H2,1H3,(H,13,14,15).
What are the key properties of S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate?
S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate has a molecular weight of 281.34 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-(1H-imidazo[4,5-b]pyridin-6-yl)butyl] ethanethioate is sourced from PubChem (CID 171876061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).