ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate

C23H19N3O4S — CID 22553296

IUPACethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cc1
InChIInChI=1S/C23H19N3O4S/c1-2-30-23(29)15-9-11-16(12-10-15)25-20(27)14-26-18-7-5-13-24-21(18)31-19-8-4-3-6-17(19)22(26)28/h3-13H,2,14H2,1H3,(H,25,27)
InChIKeyKFOFVHRSDQYUIS-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.01
Rot. Bonds5

About ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate

ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate (PubChem CID 22553296) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
PubChem CID22553296
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Nameethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cc1
InChIInChI=1S/C23H19N3O4S/c1-2-30-23(29)15-9-11-16(12-10-15)25-20(27)14-26-18-7-5-13-24-21(18)31-19-8-4-3-6-17(19)22(26)28/h3-13H,2,14H2,1H3,(H,25,27)
InChIKeyKFOFVHRSDQYUIS-UHFFFAOYSA-N
XLogP4.01
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate 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

N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
N-(2-methoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553320
ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
CID 1083001
N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553290
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 75490856
N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553286
ethyl 4-[[2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 3698270
N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553310
ethyl 4-[[2-[(3Z)-3-[3-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 27349575
methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575476
ethyl 4-[[2-[(3Z)-3-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 18804459

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate (CID 22553296) is ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cc1.
What is the InChIKey of ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate?
The InChIKey is KFOFVHRSDQYUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-2-30-23(29)15-9-11-16(12-10-15)25-20(27)14-26-18-7-5-13-24-21(18)31-19-8-4-3-6-17(19)22(26)28/h3-13H,2,14H2,1H3,(H,25,27).
What are the key properties of ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate has a molecular weight of 433.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 22553296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).