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

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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).