ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate

C23H26N2O7S — CID 28592735

IUPACethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1=C(C)c2cc(OC)c(OC)cc2N(CC)S1(=O)=O
InChIInChI=1S/C23H26N2O7S/c1-6-25-18-13-20(31-5)19(30-4)12-16(18)14(3)21(33(25,28)29)22(26)24-17-11-9-8-10-15(17)23(27)32-7-2/h8-13H,6-7H2,1-5H3,(H,24,26)
InChIKeyAUVXVVAGCLLMQG-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.42
Rot. Bonds7

About ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate

ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate (PubChem CID 28592735) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
PubChem CID28592735
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Nameethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1=C(C)c2cc(OC)c(OC)cc2N(CC)S1(=O)=O
InChIInChI=1S/C23H26N2O7S/c1-6-25-18-13-20(31-5)19(30-4)12-16(18)14(3)21(33(25,28)29)22(26)24-17-11-9-8-10-15(17)23(27)32-7-2/h8-13H,6-7H2,1-5H3,(H,24,26)
InChIKeyAUVXVVAGCLLMQG-UHFFFAOYSA-N
XLogP3.42
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate with MolForge

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Related Compounds

dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 28592769
N-(2,3-dimethylphenyl)-1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592739
1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592692
1-benzyl-N-(2,6-diethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592839
1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592810
ethyl 2-[(2,4-dimethoxybenzoyl)amino]benzoate
CID 5149682
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592107
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]benzoate
CID 110428281
6,7-dimethoxy-4-methyl-2,2-dioxo-N-(2-phenylethyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28610642
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592863
ethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzoate
CID 972202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate (CID 28592735) is ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1=C(C)c2cc(OC)c(OC)cc2N(CC)S1(=O)=O.
What is the InChIKey of ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
The InChIKey is AUVXVVAGCLLMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-6-25-18-13-20(31-5)19(30-4)12-16(18)14(3)21(33(25,28)29)22(26)24-17-11-9-8-10-15(17)23(27)32-7-2/h8-13H,6-7H2,1-5H3,(H,24,26).
What are the key properties of ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate?
ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate has a molecular weight of 474.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 28592735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).