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

C18H17NO6S2 — CID 3069518

IUPACmethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)CNC(=O)C(C)SC(=O)c1cccs1
InChIInChI=1S/C18H17NO6S2/c1-11(27-18(23)14-8-5-9-26-14)16(21)19-10-15(20)25-13-7-4-3-6-12(13)17(22)24-2/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyRIJBKMCYKHLWRV-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.52
Rot. Bonds7

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

methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate (PubChem CID 3069518) has the molecular formula C18H17NO6S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
PubChem CID3069518
Molecular FormulaC18H17NO6S2
Molecular Weight407.47 g/mol
Exact Mass407.05
IUPAC Namemethyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)CNC(=O)C(C)SC(=O)c1cccs1
InChIInChI=1S/C18H17NO6S2/c1-11(27-18(23)14-8-5-9-26-14)16(21)19-10-15(20)25-13-7-4-3-6-12(13)17(22)24-2/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyRIJBKMCYKHLWRV-UHFFFAOYSA-N
XLogP2.52
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.52
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 methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The IUPAC name of methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate (CID 3069518) is methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate.
What is the SMILES notation for methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The canonical SMILES for methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate is COC(=O)c1ccccc1OC(=O)CNC(=O)C(C)SC(=O)c1cccs1.
What is the InChIKey of methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
The InChIKey is RIJBKMCYKHLWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S2/c1-11(27-18(23)14-8-5-9-26-14)16(21)19-10-15(20)25-13-7-4-3-6-12(13)17(22)24-2/h3-9,11H,10H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate?
methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate has a molecular weight of 407.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetyl]oxybenzoate is sourced from PubChem (CID 3069518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).