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

C22H30O3S — CID 12832530

IUPACpentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCCCCCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C22H30O3S/c1-3-4-7-12-25-22(24)15(2)16-10-11-19-20(13-16)26-14-17-8-5-6-9-18(17)21(19)23/h10-11,13,15,17-18H,3-9,12,14H2,1-2H3
InChIKeyMHABHCAJOQWEKI-UHFFFAOYSA-N
MW374.55 g/mol
LogP5.62
Rot. Bonds6

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

pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (PubChem CID 12832530) has the molecular formula C22H30O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

Molecular Properties

Compound Namepentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
PubChem CID12832530
Molecular FormulaC22H30O3S
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Namepentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCCCCCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C22H30O3S/c1-3-4-7-12-25-22(24)15(2)16-10-11-19-20(13-16)26-14-17-8-5-6-9-18(17)21(19)23/h10-11,13,15,17-18H,3-9,12,14H2,1-2H3
InChIKeyMHABHCAJOQWEKI-UHFFFAOYSA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The IUPAC name of pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (CID 12832530) is pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.
What is the SMILES notation for pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The canonical SMILES for pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is CCCCCOC(=O)C(C)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The InChIKey is MHABHCAJOQWEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3S/c1-3-4-7-12-25-22(24)15(2)16-10-11-19-20(13-16)26-14-17-8-5-6-9-18(17)21(19)23/h10-11,13,15,17-18H,3-9,12,14H2,1-2H3.
What are the key properties of pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate has a molecular weight of 374.55 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 12832530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).