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

C24H26O3S — CID 12832538

IUPACbenzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C(=O)OCc1ccccc1)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C24H26O3S/c1-16(24(26)27-14-17-7-3-2-4-8-17)18-11-12-21-22(13-18)28-15-19-9-5-6-10-20(19)23(21)25/h2-4,7-8,11-13,16,19-20H,5-6,9-10,14-15H2,1H3
InChIKeyYUJYKWOMOUCPHL-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.63
Rot. Bonds4

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

benzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (PubChem CID 12832538) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is benzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
PubChem CID12832538
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Namebenzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C(=O)OCc1ccccc1)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C24H26O3S/c1-16(24(26)27-14-17-7-3-2-4-8-17)18-11-12-21-22(13-18)28-15-19-9-5-6-10-20(19)23(21)25/h2-4,7-8,11-13,16,19-20H,5-6,9-10,14-15H2,1H3
InChIKeyYUJYKWOMOUCPHL-UHFFFAOYSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The IUPAC name of benzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (CID 12832538) is benzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.
What is the SMILES notation for benzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The canonical SMILES for benzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is CC(C(=O)OCc1ccccc1)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of benzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The InChIKey is YUJYKWOMOUCPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3S/c1-16(24(26)27-14-17-7-3-2-4-8-17)18-11-12-21-22(13-18)28-15-19-9-5-6-10-20(19)23(21)25/h2-4,7-8,11-13,16,19-20H,5-6,9-10,14-15H2,1H3.
What are the key properties of benzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
benzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate has a molecular weight of 394.54 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 12832538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).