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

C24H26N2O9S — CID 28592769

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

dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate (PubChem CID 28592769) has the molecular formula C24H26N2O9S and a molecular weight of 518.54 g/mol. Its IUPAC name is dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate
• PubChem CID: 28592769
• Molecular Formula: C24H26N2O9S
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.14
• IUPAC Name: dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate
• SMILES: CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)S1(=O)=O
• InChI: InChI=1S/C24H26N2O9S/c1-7-26-18-12-20(33-4)19(32-3)11-16(18)13(2)21(36(26,30)31)22(27)25-17-10-14(23(28)34-5)8-9-15(17)24(29)35-6/h8-12H,7H2,1-6H3,(H,25,27)
• InChIKey: KCHIHVSBMSBAOU-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate (CID 28592769) is dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate is CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)S1(=O)=O.

What is the InChIKey of dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate?

The InChIKey is KCHIHVSBMSBAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O9S/c1-7-26-18-12-20(33-4)19(32-3)11-16(18)13(2)21(36(26,30)31)22(27)25-17-10-14(23(28)34-5)8-9-15(17)24(29)35-6/h8-12H,7H2,1-6H3,(H,25,27).

What are the key properties of dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate?

dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 518.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 28592769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).