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

C25H26O4S — CID 12832544

IUPACphenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccccc1)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C25H26O4S/c1-16(25(28)29-14-22(26)17-7-3-2-4-8-17)18-11-12-21-23(13-18)30-15-19-9-5-6-10-20(19)24(21)27/h2-4,7-8,11-13,16,19-20H,5-6,9-10,14-15H2,1H3
InChIKeyQPPLHRWKCMWRRN-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.31
Rot. Bonds5

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

phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (PubChem CID 12832544) has the molecular formula C25H26O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

Molecular Properties

Compound Namephenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
PubChem CID12832544
Molecular FormulaC25H26O4S
Molecular Weight422.55 g/mol
Exact Mass422.16
IUPAC Namephenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C(=O)OCC(=O)c1ccccc1)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C25H26O4S/c1-16(25(28)29-14-22(26)17-7-3-2-4-8-17)18-11-12-21-23(13-18)30-15-19-9-5-6-10-20(19)24(21)27/h2-4,7-8,11-13,16,19-20H,5-6,9-10,14-15H2,1H3
InChIKeyQPPLHRWKCMWRRN-UHFFFAOYSA-N
XLogP5.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The IUPAC name of phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (CID 12832544) is phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.
What is the SMILES notation for phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The canonical SMILES for phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is CC(C(=O)OCC(=O)c1ccccc1)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The InChIKey is QPPLHRWKCMWRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4S/c1-16(25(28)29-14-22(26)17-7-3-2-4-8-17)18-11-12-21-23(13-18)30-15-19-9-5-6-10-20(19)24(21)27/h2-4,7-8,11-13,16,19-20H,5-6,9-10,14-15H2,1H3.
What are the key properties of phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate has a molecular weight of 422.55 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 12832544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).