2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride

C11H13ClN2O3S — CID 158225222

IUPAC2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride
SMILESCl.NC1CC(=O)N(CC(=O)O)c2ccccc2S1
InChIInChI=1S/C11H12N2O3S.ClH/c12-9-5-10(14)13(6-11(15)16)7-3-1-2-4-8(7)17-9;/h1-4,9H,5-6,12H2,(H,15,16);1H
InChIKeyGDSFHSFMMMHESS-UHFFFAOYSA-N
MW288.76 g/mol
LogP1.31
Rot. Bonds2

About 2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride

2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride (PubChem CID 158225222) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride
PubChem CID158225222
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride
SMILESCl.NC1CC(=O)N(CC(=O)O)c2ccccc2S1
InChIInChI=1S/C11H12N2O3S.ClH/c12-9-5-10(14)13(6-11(15)16)7-3-1-2-4-8(7)17-9;/h1-4,9H,5-6,12H2,(H,15,16);1H
InChIKeyGDSFHSFMMMHESS-UHFFFAOYSA-N
XLogP1.31
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride (CID 158225222) is 2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride is Cl.NC1CC(=O)N(CC(=O)O)c2ccccc2S1.
What is the InChIKey of 2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride?
The InChIKey is GDSFHSFMMMHESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S.ClH/c12-9-5-10(14)13(6-11(15)16)7-3-1-2-4-8(7)17-9;/h1-4,9H,5-6,12H2,(H,15,16);1H.
What are the key properties of 2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride?
2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride has a molecular weight of 288.76 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid;hydrochloride is sourced from PubChem (CID 158225222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).