2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate

C21H28O4S — CID 12832548

IUPAC2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCCOCCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C21H28O4S/c1-3-24-10-11-25-21(23)14(2)15-8-9-18-19(12-15)26-13-16-6-4-5-7-17(16)20(18)22/h8-9,12,14,16-17H,3-7,10-11,13H2,1-2H3
InChIKeyULAOQWBWDVCIMV-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.46
Rot. Bonds6

About 2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate

2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (PubChem CID 12832548) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is 2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

Molecular Properties

Compound Name2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
PubChem CID12832548
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCCOCCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C21H28O4S/c1-3-24-10-11-25-21(23)14(2)15-8-9-18-19(12-15)26-13-16-6-4-5-7-17(16)20(18)22/h8-9,12,14,16-17H,3-7,10-11,13H2,1-2H3
InChIKeyULAOQWBWDVCIMV-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The IUPAC name of 2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (CID 12832548) is 2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.
What is the SMILES notation for 2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The canonical SMILES for 2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is CCOCCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of 2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The InChIKey is ULAOQWBWDVCIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S/c1-3-24-10-11-25-21(23)14(2)15-8-9-18-19(12-15)26-13-16-6-4-5-7-17(16)20(18)22/h8-9,12,14,16-17H,3-7,10-11,13H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate has a molecular weight of 376.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 12832548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).