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

C21H28O3S — CID 12832528

IUPAC2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C)COC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C21H28O3S/c1-13(2)11-24-21(23)14(3)15-8-9-18-19(10-15)25-12-16-6-4-5-7-17(16)20(18)22/h8-10,13-14,16-17H,4-7,11-12H2,1-3H3
InChIKeyVWCLCSNGYMXSLD-UHFFFAOYSA-N
MW360.52 g/mol
LogP5.08
Rot. Bonds4

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

2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (PubChem CID 12832528) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
PubChem CID12832528
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C)COC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C21H28O3S/c1-13(2)11-24-21(23)14(3)15-8-9-18-19(10-15)25-12-16-6-4-5-7-17(16)20(18)22/h8-10,13-14,16-17H,4-7,11-12H2,1-3H3
InChIKeyVWCLCSNGYMXSLD-UHFFFAOYSA-N
XLogP5.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The IUPAC name of 2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (CID 12832528) is 2-methylpropyl 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-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The canonical SMILES for 2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is CC(C)COC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of 2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The InChIKey is VWCLCSNGYMXSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S/c1-13(2)11-24-21(23)14(3)15-8-9-18-19(10-15)25-12-16-6-4-5-7-17(16)20(18)22/h8-10,13-14,16-17H,4-7,11-12H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
2-methylpropyl 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 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 12832528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).