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

C25H22N2O6S — CID 20890401

IUPACmethyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O6S/c1-33-25(30)18-11-13-19(14-12-18)26-23(28)16-27-20-9-5-6-10-21(20)34(31,32)22(15-24(27)29)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,26,28)
InChIKeyQLVHEBZLALQRAY-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.36
Rot. Bonds5

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

methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate (PubChem CID 20890401) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
PubChem CID20890401
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Namemethyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C25H22N2O6S/c1-33-25(30)18-11-13-19(14-12-18)26-23(28)16-27-20-9-5-6-10-21(20)34(31,32)22(15-24(27)29)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,26,28)
InChIKeyQLVHEBZLALQRAY-UHFFFAOYSA-N
XLogP3.36
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890400
N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 41061374
N-(3,4-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 16833370
N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833398
N-(1,3-benzodioxol-5-yl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890398
methyl 4-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 43954877
N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890391
N-(2,5-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954912
N-(2-fluorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890389
N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 16833364
2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 27601787
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate
CID 43954927

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate (CID 20890401) is methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate?
The InChIKey is QLVHEBZLALQRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-33-25(30)18-11-13-19(14-12-18)26-23(28)16-27-20-9-5-6-10-21(20)34(31,32)22(15-24(27)29)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,26,28).
What are the key properties of methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate?
methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate has a molecular weight of 478.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 20890401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).