ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate

C18H17NO3S — CID 12878947

IUPACethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2ccccc2SC1c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-2-22-18(21)15-16(12-8-4-3-5-9-12)23-14-11-7-6-10-13(14)19-17(15)20/h3-11,15-16H,2H2,1H3,(H,19,20)
InChIKeyMCGKNEPUFWEVEN-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.65
Rot. Bonds3

About ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate

ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate (PubChem CID 12878947) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate
PubChem CID12878947
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Nameethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2ccccc2SC1c1ccccc1
InChIInChI=1S/C18H17NO3S/c1-2-22-18(21)15-16(12-8-4-3-5-9-12)23-14-11-7-6-10-13(14)19-17(15)20/h3-11,15-16H,2H2,1H3,(H,19,20)
InChIKeyMCGKNEPUFWEVEN-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate 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 ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate (CID 12878947) is ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate is CCOC(=O)C1C(=O)Nc2ccccc2SC1c1ccccc1.
What is the InChIKey of ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate?
The InChIKey is MCGKNEPUFWEVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-2-22-18(21)15-16(12-8-4-3-5-9-12)23-14-11-7-6-10-13(14)19-17(15)20/h3-11,15-16H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate?
ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate is sourced from PubChem (CID 12878947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).