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

C21H28O3S — CID 12832526

IUPACbutyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCCCCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C21H28O3S/c1-3-4-11-24-21(23)14(2)15-9-10-18-19(12-15)25-13-16-7-5-6-8-17(16)20(18)22/h9-10,12,14,16-17H,3-8,11,13H2,1-2H3
InChIKeyOBCLUYQALDBUAD-UHFFFAOYSA-N
MW360.52 g/mol
LogP5.23
Rot. Bonds5

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

butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (PubChem CID 12832526) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
PubChem CID12832526
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Namebutyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCCCCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C21H28O3S/c1-3-4-11-24-21(23)14(2)15-9-10-18-19(12-15)25-13-16-7-5-6-8-17(16)20(18)22/h9-10,12,14,16-17H,3-8,11,13H2,1-2H3
InChIKeyOBCLUYQALDBUAD-UHFFFAOYSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The IUPAC name of butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (CID 12832526) is butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.
What is the SMILES notation for butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The canonical SMILES for butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is CCCCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The InChIKey is OBCLUYQALDBUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S/c1-3-4-11-24-21(23)14(2)15-9-10-18-19(12-15)25-13-16-7-5-6-8-17(16)20(18)22/h9-10,12,14,16-17H,3-8,11,13H2,1-2H3.
What are the key properties of butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate has a molecular weight of 360.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 12832526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).