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

C19H19NO6S2 — CID 3069515

IUPACethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)CNC(=O)C(C)SC(=O)c1cccs1
InChIInChI=1S/C19H19NO6S2/c1-3-25-18(23)13-7-4-5-8-14(13)26-16(21)11-20-17(22)12(2)28-19(24)15-9-6-10-27-15/h4-10,12H,3,11H2,1-2H3,(H,20,22)
InChIKeyFKDAYYMVBAPGAQ-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.91
Rot. Bonds8

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

ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate (PubChem CID 3069515) has the molecular formula C19H19NO6S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
PubChem CID3069515
Molecular FormulaC19H19NO6S2
Molecular Weight421.50 g/mol
Exact Mass421.07
IUPAC Nameethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)CNC(=O)C(C)SC(=O)c1cccs1
InChIInChI=1S/C19H19NO6S2/c1-3-25-18(23)13-7-4-5-8-14(13)26-16(21)11-20-17(22)12(2)28-19(24)15-9-6-10-27-15/h4-10,12H,3,11H2,1-2H3,(H,20,22)
InChIKeyFKDAYYMVBAPGAQ-UHFFFAOYSA-N
XLogP2.91
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The IUPAC name of ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate (CID 3069515) is ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate.
What is the SMILES notation for ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The canonical SMILES for ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate is CCOC(=O)c1ccccc1OC(=O)CNC(=O)C(C)SC(=O)c1cccs1.
What is the InChIKey of ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The InChIKey is FKDAYYMVBAPGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S2/c1-3-25-18(23)13-7-4-5-8-14(13)26-16(21)11-20-17(22)12(2)28-19(24)15-9-6-10-27-15/h4-10,12H,3,11H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate has a molecular weight of 421.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate is sourced from PubChem (CID 3069515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).