8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one

C10H11NO3S — CID 54562668

IUPAC8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one
SMILESCOc1ccc2c(c1)S(=O)CC(=O)NC2
InChIInChI=1S/C10H11NO3S/c1-14-8-3-2-7-5-11-10(12)6-15(13)9(7)4-8/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyZRQGWEFTRWMAKQ-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.43
Rot. Bonds1

About 8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one

8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one (PubChem CID 54562668) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one.

Molecular Properties

Compound Name8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one
PubChem CID54562668
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one
SMILESCOc1ccc2c(c1)S(=O)CC(=O)NC2
InChIInChI=1S/C10H11NO3S/c1-14-8-3-2-7-5-11-10(12)6-15(13)9(7)4-8/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyZRQGWEFTRWMAKQ-UHFFFAOYSA-N
XLogP0.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one 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 8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one?
The IUPAC name of 8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one (CID 54562668) is 8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one.
What is the SMILES notation for 8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one?
The canonical SMILES for 8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one is COc1ccc2c(c1)S(=O)CC(=O)NC2.
What is the InChIKey of 8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one?
The InChIKey is ZRQGWEFTRWMAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-14-8-3-2-7-5-11-10(12)6-15(13)9(7)4-8/h2-4H,5-6H2,1H3,(H,11,12).
What are the key properties of 8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one?
8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one has a molecular weight of 225.27 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-oxo-4,5-dihydro-1λ4,4-benzothiazepin-3-one is sourced from PubChem (CID 54562668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).