S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate

C19H21NO4S — CID 171876925

IUPACS-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(N)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C19H21NO4S/c1-12(21)25-10-9-17(22)19(24)14-7-8-16(20)15(11-14)18(23)13-5-3-2-4-6-13/h2-8,11,17,19,22,24H,9-10,20H2,1H3
InChIKeyLWXNVLKPQGFLDI-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.56
Rot. Bonds7

About S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876925) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876925
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC NameS-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(N)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C19H21NO4S/c1-12(21)25-10-9-17(22)19(24)14-7-8-16(20)15(11-14)18(23)13-5-3-2-4-6-13/h2-8,11,17,19,22,24H,9-10,20H2,1H3
InChIKeyLWXNVLKPQGFLDI-UHFFFAOYSA-N
XLogP2.56
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] 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-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
[2-amino-5-(1-hydroxyethyl)phenyl]-phenylmethanone
CID 154157308
S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876930
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate
CID 171875623
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171876925) is S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(N)c(C(=O)c2ccccc2)c1.
What is the InChIKey of S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is LWXNVLKPQGFLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-12(21)25-10-9-17(22)19(24)14-7-8-16(20)15(11-14)18(23)13-5-3-2-4-6-13/h2-8,11,17,19,22,24H,9-10,20H2,1H3.
What are the key properties of S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 359.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).