S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate

C21H25NO4S — CID 134527682

IUPACS-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate
SMILESCCc1ccc(C(O)COc2ccc(CC(SC(C)=O)C(C)=O)cc2)nc1
InChIInChI=1S/C21H25NO4S/c1-4-16-7-10-19(22-12-16)20(25)13-26-18-8-5-17(6-9-18)11-21(14(2)23)27-15(3)24/h5-10,12,20-21,25H,4,11,13H2,1-3H3
InChIKeyQUZWNEGZMDUZKU-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.54
Rot. Bonds9

About S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate

S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate (PubChem CID 134527682) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate
PubChem CID134527682
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameS-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate
SMILESCCc1ccc(C(O)COc2ccc(CC(SC(C)=O)C(C)=O)cc2)nc1
InChIInChI=1S/C21H25NO4S/c1-4-16-7-10-19(22-12-16)20(25)13-26-18-8-5-17(6-9-18)11-21(14(2)23)27-15(3)24/h5-10,12,20-21,25H,4,11,13H2,1-3H3
InChIKeyQUZWNEGZMDUZKU-UHFFFAOYSA-N
XLogP3.54
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] 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

4-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 18687654
methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate
CID 14546507
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651403
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73050415
(5Z)-5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 163516452
2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 58629732
[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethyl] acetate
CID 66823428
(Z)-2-ethoxy-3-[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-fluoroethoxy]phenyl]prop-2-enoic acid
CID 71182854
2-amino-3-[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
CID 142964377
[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate
CID 123652058
S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate
CID 134221784
N-[4-[3-(4-ethylphenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 42958085

Frequently Asked Questions

What is the IUPAC name of S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate?
The IUPAC name of S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate (CID 134527682) is S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate.
What is the SMILES notation for S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate?
The canonical SMILES for S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate is CCc1ccc(C(O)COc2ccc(CC(SC(C)=O)C(C)=O)cc2)nc1.
What is the InChIKey of S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate?
The InChIKey is QUZWNEGZMDUZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-16-7-10-19(22-12-16)20(25)13-26-18-8-5-17(6-9-18)11-21(14(2)23)27-15(3)24/h5-10,12,20-21,25H,4,11,13H2,1-3H3.
What are the key properties of S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate?
S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate has a molecular weight of 387.50 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]-3-oxobutan-2-yl] ethanethioate is sourced from PubChem (CID 134527682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).