3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid

C23H24N2O4S — CID 71255286

IUPAC3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid
SMILESCCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(CCC(=O)O)c2c1
InChIInChI=1S/C23H24N2O4S/c1-2-16-7-9-20-19(13-16)17(8-10-23(26)27)14-22(24-20)25-11-12-30(28,29)21-6-4-3-5-18(21)15-25/h3-7,9,13-14H,2,8,10-12,15H2,1H3,(H,26,27)
InChIKeyXWAJVYZCLYPSEE-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.61
Rot. Bonds5

About 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid

3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid (PubChem CID 71255286) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid
PubChem CID71255286
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid
SMILESCCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(CCC(=O)O)c2c1
InChIInChI=1S/C23H24N2O4S/c1-2-16-7-9-20-19(13-16)17(8-10-23(26)27)14-22(24-20)25-11-12-30(28,29)21-6-4-3-5-18(21)15-25/h3-7,9,13-14H,2,8,10-12,15H2,1H3,(H,26,27)
InChIKeyXWAJVYZCLYPSEE-UHFFFAOYSA-N
XLogP3.61
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid (CID 71255286) is 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid is CCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(CCC(=O)O)c2c1.
What is the InChIKey of 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid?
The InChIKey is XWAJVYZCLYPSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-2-16-7-9-20-19(13-16)17(8-10-23(26)27)14-22(24-20)25-11-12-30(28,29)21-6-4-3-5-18(21)15-25/h3-7,9,13-14H,2,8,10-12,15H2,1H3,(H,26,27).
What are the key properties of 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid?
3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid has a molecular weight of 424.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid is sourced from PubChem (CID 71255286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).