1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide

C23H30N2O8S2 — CID 159600061

IUPAC1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide
SMILESCC(=O)N1CCS(=O)(=O)c2ccccc2C1.CC(=O)N1CCSc2ccccc2C1.O=CO.OO
InChIInChI=1S/C11H13NO3S.C11H13NOS.CH2O2.H2O2/c1-9(13)12-6-7-16(14,15)11-5-3-2-4-10(11)8-12;1-9(13)12-6-7-14-11-5-3-2-4-10(11)8-12;2-1-3;1-2/h2-5H,6-8H2,1H3;2-5H,6-8H2,1H3;1H,(H,2,3);1-2H
InChIKeyMLJAUVMOTFJEAO-UHFFFAOYSA-N
MW526.63 g/mol
LogP2.68
Rot. Bonds

About 1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide

1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide (PubChem CID 159600061) has the molecular formula C23H30N2O8S2 and a molecular weight of 526.63 g/mol. Its IUPAC name is 1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide.

Molecular Properties

Compound Name1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide
PubChem CID159600061
Molecular FormulaC23H30N2O8S2
Molecular Weight526.63 g/mol
Exact Mass526.14
IUPAC Name1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide
SMILESCC(=O)N1CCS(=O)(=O)c2ccccc2C1.CC(=O)N1CCSc2ccccc2C1.O=CO.OO
InChIInChI=1S/C11H13NO3S.C11H13NOS.CH2O2.H2O2/c1-9(13)12-6-7-16(14,15)11-5-3-2-4-10(11)8-12;1-9(13)12-6-7-14-11-5-3-2-4-10(11)8-12;2-1-3;1-2/h2-5H,6-8H2,1H3;2-5H,6-8H2,1H3;1H,(H,2,3);1-2H
InChIKeyMLJAUVMOTFJEAO-UHFFFAOYSA-N
XLogP2.68
TPSA152.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide?
The IUPAC name of 1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide (CID 159600061) is 1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide.
What is the SMILES notation for 1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide?
The canonical SMILES for 1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide is CC(=O)N1CCS(=O)(=O)c2ccccc2C1.CC(=O)N1CCSc2ccccc2C1.O=CO.OO.
What is the InChIKey of 1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide?
The InChIKey is MLJAUVMOTFJEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S.C11H13NOS.CH2O2.H2O2/c1-9(13)12-6-7-16(14,15)11-5-3-2-4-10(11)8-12;1-9(13)12-6-7-14-11-5-3-2-4-10(11)8-12;2-1-3;1-2/h2-5H,6-8H2,1H3;2-5H,6-8H2,1H3;1H,(H,2,3);1-2H.
What are the key properties of 1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide?
1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide has a molecular weight of 526.63 g/mol, XLogP of 2.68, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide is sourced from PubChem (CID 159600061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).