N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide

C27H28N2O8S — CID 16833398

IUPACN-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CC(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1OC
InChIInChI=1S/C27H28N2O8S/c1-34-20-11-9-17(13-22(20)36-3)25-15-27(31)29(19-7-5-6-8-24(19)38(25,32)33)16-26(30)28-18-10-12-21(35-2)23(14-18)37-4/h5-14,25H,15-16H2,1-4H3,(H,28,30)
InChIKeyOUQZENLMWXOZJO-UHFFFAOYSA-N
MW540.59 g/mol
LogP3.61
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide

N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide (PubChem CID 16833398) has the molecular formula C27H28N2O8S and a molecular weight of 540.59 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
PubChem CID16833398
Molecular FormulaC27H28N2O8S
Molecular Weight540.59 g/mol
Exact Mass540.16
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CC(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1OC
InChIInChI=1S/C27H28N2O8S/c1-34-20-11-9-17(13-22(20)36-3)25-15-27(31)29(19-7-5-6-8-24(19)38(25,32)33)16-26(30)28-18-10-12-21(35-2)23(14-18)37-4/h5-14,25H,15-16H2,1-4H3,(H,28,30)
InChIKeyOUQZENLMWXOZJO-UHFFFAOYSA-N
XLogP3.61
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 16833370
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-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]acetate
CID 18554324
N-(2,5-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954912
methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890401
N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 41061374
N-(1,3-benzodioxol-5-yl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890398
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
N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890391
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129
ethyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890400
N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 98142818

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide (CID 16833398) is N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)CC(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
The InChIKey is OUQZENLMWXOZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O8S/c1-34-20-11-9-17(13-22(20)36-3)25-15-27(31)29(19-7-5-6-8-24(19)38(25,32)33)16-26(30)28-18-10-12-21(35-2)23(14-18)37-4/h5-14,25H,15-16H2,1-4H3,(H,28,30).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide has a molecular weight of 540.59 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 16833398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).