2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid

C17H13FO3S — CID 12895869

IUPAC2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)C(=O)Cc1cc(F)ccc1S2
InChIInChI=1S/C17H13FO3S/c1-9(17(20)21)10-2-4-16-13(7-10)14(19)8-11-6-12(18)3-5-15(11)22-16/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyAKJYZOSKFUANOR-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.90
Rot. Bonds2

About 2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid

2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid (PubChem CID 12895869) has the molecular formula C17H13FO3S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid
PubChem CID12895869
Molecular FormulaC17H13FO3S
Molecular Weight316.35 g/mol
Exact Mass316.06
IUPAC Name2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)C(=O)Cc1cc(F)ccc1S2
InChIInChI=1S/C17H13FO3S/c1-9(17(20)21)10-2-4-16-13(7-10)14(19)8-11-6-12(18)3-5-15(11)22-16/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyAKJYZOSKFUANOR-UHFFFAOYSA-N
XLogP3.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid?
The IUPAC name of 2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid (CID 12895869) is 2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid.
What is the SMILES notation for 2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid?
The canonical SMILES for 2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)C(=O)Cc1cc(F)ccc1S2.
What is the InChIKey of 2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid?
The InChIKey is AKJYZOSKFUANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO3S/c1-9(17(20)21)10-2-4-16-13(7-10)14(19)8-11-6-12(18)3-5-15(11)22-16/h2-7,9H,8H2,1H3,(H,20,21).
What are the key properties of 2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid?
2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid has a molecular weight of 316.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid is sourced from PubChem (CID 12895869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).