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

C17H20O3S — CID 3067067

IUPAC2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C17H20O3S/c1-10(17(19)20)11-6-7-14-15(8-11)21-9-12-4-2-3-5-13(12)16(14)18/h6-8,10,12-13H,2-5,9H2,1H3,(H,19,20)
InChIKeyXPJMITWYFJZDQM-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.97
Rot. Bonds2

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

2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid (PubChem CID 3067067) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid
PubChem CID3067067
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)SCC1CCCCC1C2=O
InChIInChI=1S/C17H20O3S/c1-10(17(19)20)11-6-7-14-15(8-11)21-9-12-4-2-3-5-13(12)16(14)18/h6-8,10,12-13H,2-5,9H2,1H3,(H,19,20)
InChIKeyXPJMITWYFJZDQM-UHFFFAOYSA-N
XLogP3.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid?
The IUPAC name of 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid (CID 3067067) is 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid.
What is the SMILES notation for 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid?
The canonical SMILES for 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)SCC1CCCCC1C2=O.
What is the InChIKey of 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid?
The InChIKey is XPJMITWYFJZDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-10(17(19)20)11-6-7-14-15(8-11)21-9-12-4-2-3-5-13(12)16(14)18/h6-8,10,12-13H,2-5,9H2,1H3,(H,19,20).
What are the key properties of 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid?
2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid has a molecular weight of 304.41 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid is sourced from PubChem (CID 3067067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).