ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate

C20H20N2O6S — CID 3237899

IUPACethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20N2O6S/c1-2-28-20(25)14-7-3-4-8-15(14)21-18(23)13-22-16-9-5-6-10-17(16)29(26,27)12-11-19(22)24/h3-10H,2,11-13H2,1H3,(H,21,23)
InChIKeyJYESEDIARNEJMN-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate

ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate (PubChem CID 3237899) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
PubChem CID3237899
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Nameethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20N2O6S/c1-2-28-20(25)14-7-3-4-8-15(14)21-18(23)13-22-16-9-5-6-10-17(16)29(26,27)12-11-19(22)24/h3-10H,2,11-13H2,1H3,(H,21,23)
InChIKeyJYESEDIARNEJMN-UHFFFAOYSA-N
XLogP2.01
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 16833356
methyl 4-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 43954877
ethyl 2-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]benzoate
CID 110686826
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate
CID 43954927
ethyl 2-[[2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetyl]amino]benzoate
CID 46342370
ethyl 2-[[2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 23410098
ethyl 2-[[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]benzoate
CID 125145140
ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 16956394
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954874
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]amino]benzoate
CID 4855786

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate (CID 3237899) is ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate?
The InChIKey is JYESEDIARNEJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-2-28-20(25)14-7-3-4-8-15(14)21-18(23)13-22-16-9-5-6-10-17(16)29(26,27)12-11-19(22)24/h3-10H,2,11-13H2,1H3,(H,21,23).
What are the key properties of ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate has a molecular weight of 416.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 3237899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).