methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate

C14H17NO4S — CID 5308732

IUPACmethyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)CC(C)(C)S(=O)c2ccccc21
InChIInChI=1S/C14H17NO4S/c1-14(2)8-12(16)15(9-13(17)19-3)10-6-4-5-7-11(10)20(14)18/h4-7H,8-9H2,1-3H3
InChIKeyJMJJJJVCHDDLKS-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.48
Rot. Bonds2

About methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate

methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate (PubChem CID 5308732) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate
PubChem CID5308732
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)CC(C)(C)S(=O)c2ccccc21
InChIInChI=1S/C14H17NO4S/c1-14(2)8-12(16)15(9-13(17)19-3)10-6-4-5-7-11(10)20(14)18/h4-7H,8-9H2,1-3H3
InChIKeyJMJJJJVCHDDLKS-UHFFFAOYSA-N
XLogP1.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate 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 methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate?
The IUPAC name of methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate (CID 5308732) is methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate?
The canonical SMILES for methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate is COC(=O)CN1C(=O)CC(C)(C)S(=O)c2ccccc21.
What is the InChIKey of methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate?
The InChIKey is JMJJJJVCHDDLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-14(2)8-12(16)15(9-13(17)19-3)10-6-4-5-7-11(10)20(14)18/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate?
methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate has a molecular weight of 295.36 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-1,4-dioxo-3H-1λ4,5-benzothiazepin-5-yl)acetate is sourced from PubChem (CID 5308732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).