ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

C19H22N2O5S — CID 20854771

IUPACethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
SMILESCCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC(C)c2cccs2)C3C1=O
InChIInChI=1S/C19H22N2O5S/c1-3-25-14(22)9-21-10-19-7-6-12(26-19)15(16(19)18(21)24)17(23)20-11(2)13-5-4-8-27-13/h4-8,11-12,15-16H,3,9-10H2,1-2H3,(H,20,23)
InChIKeyZZMHIEVKIFQRHH-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.27
Rot. Bonds6

About ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (PubChem CID 20854771) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
PubChem CID20854771
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Nameethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
SMILESCCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC(C)c2cccs2)C3C1=O
InChIInChI=1S/C19H22N2O5S/c1-3-25-14(22)9-21-10-19-7-6-12(26-19)15(16(19)18(21)24)17(23)20-11(2)13-5-4-8-27-13/h4-8,11-12,15-16H,3,9-10H2,1-2H3,(H,20,23)
InChIKeyZZMHIEVKIFQRHH-UHFFFAOYSA-N
XLogP1.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The IUPAC name of ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (CID 20854771) is ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC(C)c2cccs2)C3C1=O.
What is the InChIKey of ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The InChIKey is ZZMHIEVKIFQRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-25-14(22)9-21-10-19-7-6-12(26-19)15(16(19)18(21)24)17(23)20-11(2)13-5-4-8-27-13/h4-8,11-12,15-16H,3,9-10H2,1-2H3,(H,20,23).
What are the key properties of ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate has a molecular weight of 390.46 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-oxo-6-(1-thiophen-2-ylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is sourced from PubChem (CID 20854771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).