[4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate

C23H21NO4S2 — CID 10026199

IUPAC[4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate
SMILESCC(=O)Nc1cc(OCSc2ccccc2)c(OC(C)=O)cc1Sc1ccccc1
InChIInChI=1S/C23H21NO4S2/c1-16(25)24-20-13-21(27-15-29-18-9-5-3-6-10-18)22(28-17(2)26)14-23(20)30-19-11-7-4-8-12-19/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyFKCMTUMLNCMXQZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.85
Rot. Bonds8

About [4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate

[4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate (PubChem CID 10026199) has the molecular formula C23H21NO4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate.

Molecular Properties

Compound Name[4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate
PubChem CID10026199
Molecular FormulaC23H21NO4S2
Molecular Weight439.56 g/mol
Exact Mass439.09
IUPAC Name[4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate
SMILESCC(=O)Nc1cc(OCSc2ccccc2)c(OC(C)=O)cc1Sc1ccccc1
InChIInChI=1S/C23H21NO4S2/c1-16(25)24-20-13-21(27-15-29-18-9-5-3-6-10-18)22(28-17(2)26)14-23(20)30-19-11-7-4-8-12-19/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyFKCMTUMLNCMXQZ-UHFFFAOYSA-N
XLogP5.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate?
The IUPAC name of [4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate (CID 10026199) is [4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate.
What is the SMILES notation for [4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate?
The canonical SMILES for [4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate is CC(=O)Nc1cc(OCSc2ccccc2)c(OC(C)=O)cc1Sc1ccccc1.
What is the InChIKey of [4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate?
The InChIKey is FKCMTUMLNCMXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S2/c1-16(25)24-20-13-21(27-15-29-18-9-5-3-6-10-18)22(28-17(2)26)14-23(20)30-19-11-7-4-8-12-19/h3-14H,15H2,1-2H3,(H,24,25).
What are the key properties of [4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate?
[4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate has a molecular weight of 439.56 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetamido-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenyl] acetate is sourced from PubChem (CID 10026199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).