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

C23H26N2O8S — CID 18554324

IUPACethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN1C(=O)CC(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H26N2O8S/c1-4-33-23(28)13-24-21(26)14-25-16-7-5-6-8-19(16)34(29,30)20(12-22(25)27)15-9-10-17(31-2)18(11-15)32-3/h5-11,20H,4,12-14H2,1-3H3,(H,24,26)
InChIKeyCTDFUUZEPHBURH-UHFFFAOYSA-N
MW490.53 g/mol
LogP1.63
Rot. Bonds8

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

ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]acetate (PubChem CID 18554324) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 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]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]acetate
PubChem CID18554324
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Nameethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN1C(=O)CC(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H26N2O8S/c1-4-33-23(28)13-24-21(26)14-25-16-7-5-6-8-19(16)34(29,30)20(12-22(25)27)15-9-10-17(31-2)18(11-15)32-3/h5-11,20H,4,12-14H2,1-3H3,(H,24,26)
InChIKeyCTDFUUZEPHBURH-UHFFFAOYSA-N
XLogP1.63
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]benzoate
CID 43954927
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-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]acetate
CID 43955017
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
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-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833443
methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890401
2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 43954961
2-[(2S)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 41060518
N-(2-fluorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890389

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]acetate?
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]acetate (CID 18554324) is ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]acetate.
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]acetate?
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]acetate is CCOC(=O)CNC(=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]acetate?
The InChIKey is CTDFUUZEPHBURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-4-33-23(28)13-24-21(26)14-25-16-7-5-6-8-19(16)34(29,30)20(12-22(25)27)15-9-10-17(31-2)18(11-15)32-3/h5-11,20H,4,12-14H2,1-3H3,(H,24,26).
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]acetate?
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetyl]amino]acetate has a molecular weight of 490.53 g/mol, XLogP of 1.63, 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]acetate is sourced from PubChem (CID 18554324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).