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

C17H14O3S — CID 5720

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IUPAC2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIInChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyMUXFZBHBYYYLTH-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.76
Rot. Bonds2

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

2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid (PubChem CID 5720) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
PubChem CID5720
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIInChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyMUXFZBHBYYYLTH-UHFFFAOYSA-N
XLogP3.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The IUPAC name of 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid (CID 5720) is 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid.
What is the SMILES notation for 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The canonical SMILES for 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2.
What is the InChIKey of 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
The InChIKey is MUXFZBHBYYYLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid?
2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid is sourced from PubChem (CID 5720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).