3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid

C12H13NO3S — CID 10988739

IUPAC3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)CCSc2ccccc21
InChIInChI=1S/C12H13NO3S/c14-11-6-8-17-10-4-2-1-3-9(10)13(11)7-5-12(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyJLFPRLJEYRVMAH-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.99
Rot. Bonds3

About 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid

3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid (PubChem CID 10988739) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid
PubChem CID10988739
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)CCSc2ccccc21
InChIInChI=1S/C12H13NO3S/c14-11-6-8-17-10-4-2-1-3-9(10)13(11)7-5-12(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyJLFPRLJEYRVMAH-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid?
The IUPAC name of 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid (CID 10988739) is 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid?
The canonical SMILES for 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid is O=C(O)CCN1C(=O)CCSc2ccccc21.
What is the InChIKey of 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid?
The InChIKey is JLFPRLJEYRVMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11-6-8-17-10-4-2-1-3-9(10)13(11)7-5-12(15)16/h1-4H,5-8H2,(H,15,16).
What are the key properties of 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid?
3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid has a molecular weight of 251.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoic acid is sourced from PubChem (CID 10988739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).