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

C25H28O3S — CID 3067068

IUPAC2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C(=O)OCCc1ccccc1)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C25H28O3S/c1-17(25(27)28-14-13-18-7-3-2-4-8-18)19-11-12-22-23(15-19)29-16-20-9-5-6-10-21(20)24(22)26/h2-4,7-8,11-12,15,17,20-21H,5-6,9-10,13-14,16H2,1H3
InChIKeyYMNUQLHCSOVTHI-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.67
Rot. Bonds5

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

2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (PubChem CID 3067068) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is 2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate.

Molecular Properties

Compound Name2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
PubChem CID3067068
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate
SMILESCC(C(=O)OCCc1ccccc1)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C25H28O3S/c1-17(25(27)28-14-13-18-7-3-2-4-8-18)19-11-12-22-23(15-19)29-16-20-9-5-6-10-21(20)24(22)26/h2-4,7-8,11-12,15,17,20-21H,5-6,9-10,13-14,16H2,1H3
InChIKeyYMNUQLHCSOVTHI-UHFFFAOYSA-N
XLogP5.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The IUPAC name of 2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate (CID 3067068) is 2-phenylethyl 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-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The canonical SMILES for 2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is CC(C(=O)OCCc1ccccc1)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of 2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
The InChIKey is YMNUQLHCSOVTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3S/c1-17(25(27)28-14-13-18-7-3-2-4-8-18)19-11-12-22-23(15-19)29-16-20-9-5-6-10-21(20)24(22)26/h2-4,7-8,11-12,15,17,20-21H,5-6,9-10,13-14,16H2,1H3.
What are the key properties of 2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate?
2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate has a molecular weight of 408.56 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoate is sourced from PubChem (CID 3067068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).