2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid

C18H18O3S — CID 12789587

IUPAC2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCc1ccc2c(c1)CC(O)c1cc(C(C)C(=O)O)ccc1S2
InChIInChI=1S/C18H18O3S/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11,15,19H,9H2,1-2H3,(H,20,21)
InChIKeyVUVXSFRKCPUABM-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.92
Rot. Bonds2

About 2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid

2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid (PubChem CID 12789587) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
PubChem CID12789587
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCc1ccc2c(c1)CC(O)c1cc(C(C)C(=O)O)ccc1S2
InChIInChI=1S/C18H18O3S/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11,15,19H,9H2,1-2H3,(H,20,21)
InChIKeyVUVXSFRKCPUABM-UHFFFAOYSA-N
XLogP3.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid?
The IUPAC name of 2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid (CID 12789587) is 2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid.
What is the SMILES notation for 2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid?
The canonical SMILES for 2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid is Cc1ccc2c(c1)CC(O)c1cc(C(C)C(=O)O)ccc1S2.
What is the InChIKey of 2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid?
The InChIKey is VUVXSFRKCPUABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11,15,19H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid?
2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid has a molecular weight of 314.41 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid is sourced from PubChem (CID 12789587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).