2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide

C16H22N2O5S — CID 5308982

IUPAC2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22N2O5S/c1-16(2)10-15(20)18(11-14(19)17-8-9-23-3)12-6-4-5-7-13(12)24(16,21)22/h4-7H,8-11H2,1-3H3,(H,17,19)
InChIKeyOOFDJCZWEDLARK-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.74
Rot. Bonds5

About 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide

2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 5308982) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
PubChem CID5308982
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22N2O5S/c1-16(2)10-15(20)18(11-14(19)17-8-9-23-3)12-6-4-5-7-13(12)24(16,21)22/h4-7H,8-11H2,1-3H3,(H,17,19)
InChIKeyOOFDJCZWEDLARK-UHFFFAOYSA-N
XLogP0.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide (CID 5308982) is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is OOFDJCZWEDLARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(2)10-15(20)18(11-14(19)17-8-9-23-3)12-6-4-5-7-13(12)24(16,21)22/h4-7H,8-11H2,1-3H3,(H,17,19).
What are the key properties of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 354.43 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 5308982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).