N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

C20H22N2O5S — CID 20890366

IUPACN-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCCOc1ccccc1NC(=O)CN1C(=O)CC(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H22N2O5S/c1-3-27-17-10-6-4-8-15(17)21-19(23)13-22-16-9-5-7-11-18(16)28(25,26)14(2)12-20(22)24/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)
InChIKeyLVUYWNYJGMFLPL-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.62
Rot. Bonds5

About N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 20890366) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
PubChem CID20890366
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCCOc1ccccc1NC(=O)CN1C(=O)CC(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H22N2O5S/c1-3-27-17-10-6-4-8-15(17)21-19(23)13-22-16-9-5-7-11-18(16)28(25,26)14(2)12-20(22)24/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)
InChIKeyLVUYWNYJGMFLPL-UHFFFAOYSA-N
XLogP2.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethoxyphenyl)-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 22548654
2-[(2S)-2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 27601787
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 7699408
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
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 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890400
2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(2-ethoxyphenyl)acetamide
CID 2148360
N-(2-ethoxyphenyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 893347
N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 41061374
N-(2,5-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954912
2-(2,6-dimethylmorpholin-4-yl)-N-(2-ethoxyphenyl)acetamide
CID 6470205

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (CID 20890366) is N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is CCOc1ccccc1NC(=O)CN1C(=O)CC(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is LVUYWNYJGMFLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-27-17-10-6-4-8-15(17)21-19(23)13-22-16-9-5-7-11-18(16)28(25,26)14(2)12-20(22)24/h4-11,14H,3,12-13H2,1-2H3,(H,21,23).
What are the key properties of N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 402.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20890366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).