propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate

C20H21NO6S2 — CID 3069513

IUPACpropyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
SMILESCCCOC(=O)c1ccc(OC(=O)CNC(=O)C(C)SC(=O)c2cccs2)cc1
InChIInChI=1S/C20H21NO6S2/c1-3-10-26-19(24)14-6-8-15(9-7-14)27-17(22)12-21-18(23)13(2)29-20(25)16-5-4-11-28-16/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)
InChIKeyKBCNTWWBYSUFLJ-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.30
Rot. Bonds9

About propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate

propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate (PubChem CID 3069513) has the molecular formula C20H21NO6S2 and a molecular weight of 435.52 g/mol. Its IUPAC name is propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate.

Molecular Properties

Compound Namepropyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
PubChem CID3069513
Molecular FormulaC20H21NO6S2
Molecular Weight435.52 g/mol
Exact Mass435.08
IUPAC Namepropyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
SMILESCCCOC(=O)c1ccc(OC(=O)CNC(=O)C(C)SC(=O)c2cccs2)cc1
InChIInChI=1S/C20H21NO6S2/c1-3-10-26-19(24)14-6-8-15(9-7-14)27-17(22)12-21-18(23)13(2)29-20(25)16-5-4-11-28-16/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)
InChIKeyKBCNTWWBYSUFLJ-UHFFFAOYSA-N
XLogP3.30
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate 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 propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The IUPAC name of propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate (CID 3069513) is propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate.
What is the SMILES notation for propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The canonical SMILES for propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate is CCCOC(=O)c1ccc(OC(=O)CNC(=O)C(C)SC(=O)c2cccs2)cc1.
What is the InChIKey of propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The InChIKey is KBCNTWWBYSUFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S2/c1-3-10-26-19(24)14-6-8-15(9-7-14)27-17(22)12-21-18(23)13(2)29-20(25)16-5-4-11-28-16/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23).
What are the key properties of propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate has a molecular weight of 435.52 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate is sourced from PubChem (CID 3069513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).