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

C20H21NO6S2 — CID 3069516

IUPACpropyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
SMILESCCCOC(=O)c1ccccc1OC(=O)CNC(=O)C(C)SC(=O)c1cccs1
InChIInChI=1S/C20H21NO6S2/c1-3-10-26-19(24)14-7-4-5-8-15(14)27-17(22)12-21-18(23)13(2)29-20(25)16-9-6-11-28-16/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)
InChIKeyXTYJVBOYAXETOD-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.30
Rot. Bonds9

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

propyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate (PubChem CID 3069516) has the molecular formula C20H21NO6S2 and a molecular weight of 435.52 g/mol. Its IUPAC name is propyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate.

Molecular Properties

Compound Namepropyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
PubChem CID3069516
Molecular FormulaC20H21NO6S2
Molecular Weight435.52 g/mol
Exact Mass435.08
IUPAC Namepropyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
SMILESCCCOC(=O)c1ccccc1OC(=O)CNC(=O)C(C)SC(=O)c1cccs1
InChIInChI=1S/C20H21NO6S2/c1-3-10-26-19(24)14-7-4-5-8-15(14)27-17(22)12-21-18(23)13(2)29-20(25)16-9-6-11-28-16/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)
InChIKeyXTYJVBOYAXETOD-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'}

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Related Compounds

[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 2338095
Thiophene-2-carboxylic acid (2-methoxy-phenyl)-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl ester
CID 3220291
[2-(2-Methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2435184
[2-[5-(Acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-methoxybenzoate
CID 8431283
Methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate
CID 9265870
Glycine, 4-(1-oxo-2-((2-thienylcarbonyl)thio)propyl)-, 4-(propoxycarbonyl)phenyl ester
CID 3069513
Glycine, N-(1-oxo-2-((2-thienylcarbonyl)thio)propyl)-, 2-(ethoxycarbonyl)phenyl ester
CID 3069515
Glycine, N-(1-oxo-2-((2-thienylcarbonyl)thio)propyl)-, 4-(methoxycarbonyl)phenyl ester
CID 3069518
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2385505
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2337971
[2-(Butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2494547
(5-Acetyl-2-ethoxyphenyl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 8662294

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The IUPAC name of propyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate (CID 3069516) is propyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate.
What is the SMILES notation for propyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The canonical SMILES for propyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate is CCCOC(=O)c1ccccc1OC(=O)CNC(=O)C(C)SC(=O)c1cccs1.
What is the InChIKey of propyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The InChIKey is XTYJVBOYAXETOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S2/c1-3-10-26-19(24)14-7-4-5-8-15(14)27-17(22)12-21-18(23)13(2)29-20(25)16-9-6-11-28-16/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23).
What are the key properties of propyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
propyl 2-[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 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate is sourced from PubChem (CID 3069516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).