ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate

C28H28N2O8S — CID 43954927

IUPACethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1C(=O)CC(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C28H28N2O8S/c1-4-38-28(33)19-9-5-6-10-20(19)29-26(31)17-30-21-11-7-8-12-24(21)39(34,35)25(16-27(30)32)18-13-14-22(36-2)23(15-18)37-3/h5-15,25H,4,16-17H2,1-3H3,(H,29,31)
InChIKeyYDLJYPJJZLXJRQ-UHFFFAOYSA-N
MW552.61 g/mol
LogP3.77
Rot. Bonds8

About ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate

ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate (PubChem CID 43954927) has the molecular formula C28H28N2O8S and a molecular weight of 552.61 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate
PubChem CID43954927
Molecular FormulaC28H28N2O8S
Molecular Weight552.61 g/mol
Exact Mass552.16
IUPAC Nameethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1C(=O)CC(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C28H28N2O8S/c1-4-38-28(33)19-9-5-6-10-20(19)29-26(31)17-30-21-11-7-8-12-24(21)39(34,35)25(16-27(30)32)18-13-14-22(36-2)23(15-18)37-3/h5-15,25H,4,16-17H2,1-3H3,(H,29,31)
InChIKeyYDLJYPJJZLXJRQ-UHFFFAOYSA-N
XLogP3.77
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833398
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]acetate
CID 18554324
N-(3,4-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 16833370
N-(2,5-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954912
ethyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890400
ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 3237899
2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 16833426
methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890401
N-(2-fluorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890389
N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890366
ethyl 2-[[2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 23410098
ethyl 2-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]benzoate
CID 110686826

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate (CID 43954927) is ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1C(=O)CC(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate?
The InChIKey is YDLJYPJJZLXJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8S/c1-4-38-28(33)19-9-5-6-10-20(19)29-26(31)17-30-21-11-7-8-12-24(21)39(34,35)25(16-27(30)32)18-13-14-22(36-2)23(15-18)37-3/h5-15,25H,4,16-17H2,1-3H3,(H,29,31).
What are the key properties of ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate has a molecular weight of 552.61 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 43954927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).