1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone

C11H13NO3S — CID 71255143

IUPAC1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone
SMILESCC(=O)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C11H13NO3S/c1-9(13)12-6-7-16(14,15)11-5-3-2-4-10(11)8-12/h2-5H,6-8H2,1H3
InChIKeyMQMPRPBBYAESAE-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.82
Rot. Bonds

About 1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone

1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone (PubChem CID 71255143) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone
PubChem CID71255143
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone
SMILESCC(=O)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C11H13NO3S/c1-9(13)12-6-7-16(14,15)11-5-3-2-4-10(11)8-12/h2-5H,6-8H2,1H3
InChIKeyMQMPRPBBYAESAE-UHFFFAOYSA-N
XLogP0.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone?
The IUPAC name of 1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone (CID 71255143) is 1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone.
What is the SMILES notation for 1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone?
The canonical SMILES for 1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone is CC(=O)N1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of 1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone?
The InChIKey is MQMPRPBBYAESAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-9(13)12-6-7-16(14,15)11-5-3-2-4-10(11)8-12/h2-5H,6-8H2,1H3.
What are the key properties of 1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone?
1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone has a molecular weight of 239.30 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone is sourced from PubChem (CID 71255143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).