ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate

C22H17NO2S — CID 58388790

IUPACethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate
SMILESCCOC(=O)c1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H17NO2S/c1-2-25-22(24)16-13-11-15(12-14-16)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)23-21/h3-14H,2H2,1H3
InChIKeyXACVCDPBHIIGLW-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.50
Rot. Bonds3

About ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate

ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate (PubChem CID 58388790) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate
PubChem CID58388790
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Nameethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate
SMILESCCOC(=O)c1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H17NO2S/c1-2-25-22(24)16-13-11-15(12-14-16)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)23-21/h3-14H,2H2,1H3
InChIKeyXACVCDPBHIIGLW-UHFFFAOYSA-N
XLogP5.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate
CID 145482856
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176199
ethyl 4-(2-phosphanylphenyl)benzoate
CID 22374006
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide
CID 158420491
6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine
CID 143446684
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid
CID 123649487
ethyl benzoate;toluene
CID 23150750
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate?
The IUPAC name of ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate (CID 58388790) is ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate.
What is the SMILES notation for ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate?
The canonical SMILES for ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate is CCOC(=O)c1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate?
The InChIKey is XACVCDPBHIIGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S/c1-2-25-22(24)16-13-11-15(12-14-16)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)23-21/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate?
ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate has a molecular weight of 359.45 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate is sourced from PubChem (CID 58388790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).