N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide

C17H22N2O5S — CID 28592865

IUPACN-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCC)S1(=O)=O
InChIInChI=1S/C17H22N2O5S/c1-6-8-19-13-10-15(24-5)14(23-4)9-12(13)11(3)16(25(19,21)22)17(20)18-7-2/h6,9-10H,1,7-8H2,2-5H3,(H,18,20)
InChIKeyKMYAJZMWGLUTMY-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.91
Rot. Bonds6

About N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide

N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592865) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592865
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC NameN-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
SMILESC=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCC)S1(=O)=O
InChIInChI=1S/C17H22N2O5S/c1-6-8-19-13-10-15(24-5)14(23-4)9-12(13)11(3)16(25(19,21)22)17(20)18-7-2/h6,9-10H,1,7-8H2,2-5H3,(H,18,20)
InChIKeyKMYAJZMWGLUTMY-UHFFFAOYSA-N
XLogP1.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592865) is N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCC)S1(=O)=O.
What is the InChIKey of N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is KMYAJZMWGLUTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-6-8-19-13-10-15(24-5)14(23-4)9-12(13)11(3)16(25(19,21)22)17(20)18-7-2/h6,9-10H,1,7-8H2,2-5H3,(H,18,20).
What are the key properties of N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).