2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid

C17H15NO3S — CID 102053757

IUPAC2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid
SMILESO=C(O)CN1C(=O)CCSc2cccc(-c3ccccc3)c21
InChIInChI=1S/C17H15NO3S/c19-15-9-10-22-14-8-4-7-13(12-5-2-1-3-6-12)17(14)18(15)11-16(20)21/h1-8H,9-11H2,(H,20,21)
InChIKeyUDJQEGSELWRLLM-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.27
Rot. Bonds3

About 2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid

2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid (PubChem CID 102053757) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid
PubChem CID102053757
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid
SMILESO=C(O)CN1C(=O)CCSc2cccc(-c3ccccc3)c21
InChIInChI=1S/C17H15NO3S/c19-15-9-10-22-14-8-4-7-13(12-5-2-1-3-6-12)17(14)18(15)11-16(20)21/h1-8H,9-11H2,(H,20,21)
InChIKeyUDJQEGSELWRLLM-UHFFFAOYSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
CID 53360126
2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 53360253
5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617915
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
CID 23057172
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 6620021
8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 10382057
5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953804
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20881599
1-phenacylpyrrolidine-2,5-dione
CID 717114
3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione
CID 113382313
5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 70535026
2-(8-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)acetic acid
CID 83757667

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid?
The IUPAC name of 2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid (CID 102053757) is 2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid is O=C(O)CN1C(=O)CCSc2cccc(-c3ccccc3)c21.
What is the InChIKey of 2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid?
The InChIKey is UDJQEGSELWRLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-15-9-10-22-14-8-4-7-13(12-5-2-1-3-6-12)17(14)18(15)11-16(20)21/h1-8H,9-11H2,(H,20,21).
What are the key properties of 2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid?
2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid has a molecular weight of 313.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid is sourced from PubChem (CID 102053757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).