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

C20H28N2O6S — CID 28610795

IUPACN-(3-ethoxypropyl)-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)NCCCOCC)S1(=O)=O
InChIInChI=1S/C20H28N2O6S/c1-6-10-22-16-13-18(27-5)17(26-4)12-15(16)14(3)19(29(22,24)25)20(23)21-9-8-11-28-7-2/h6,12-13H,1,7-11H2,2-5H3,(H,21,23)
InChIKeyQGUCZIRIDVTWQL-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.31
Rot. Bonds10

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

N-(3-ethoxypropyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28610795) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28610795
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC NameN-(3-ethoxypropyl)-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)NCCCOCC)S1(=O)=O
InChIInChI=1S/C20H28N2O6S/c1-6-10-22-16-13-18(27-5)17(26-4)12-15(16)14(3)19(29(22,24)25)20(23)21-9-8-11-28-7-2/h6,12-13H,1,7-11H2,2-5H3,(H,21,23)
InChIKeyQGUCZIRIDVTWQL-UHFFFAOYSA-N
XLogP2.31
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592865
N-(2,4-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28610666
N-(2,4-difluorophenyl)-1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592754
N-(3-ethoxypropyl)-3-fluoro-4-methoxybenzamide
CID 99610658
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824
1-benzyl-6,7-dimethoxy-4-methyl-N-(2-methyl-6-propan-2-ylphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592851
2-(5-acetyl-2-methoxyphenyl)-N-(3-ethoxypropyl)acetamide
CID 78789004
2-bromo-N-(3-ethoxypropyl)-4-methoxy-1-benzofuran-6-carboxamide
CID 91958115
4-acetamido-5-chloro-N-(3-ethoxypropyl)-2-methoxybenzamide
CID 4006974
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methoxybenzamide
CID 18108936
4,5-dimethoxy-N-(3-methoxypropyl)-2-pyrrol-1-ylbenzamide
CID 39348034

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (CID 28610795) is N-(3-ethoxypropyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-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)NCCCOCC)S1(=O)=O.
What is the InChIKey of N-(3-ethoxypropyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is QGUCZIRIDVTWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-6-10-22-16-13-18(27-5)17(26-4)12-15(16)14(3)19(29(22,24)25)20(23)21-9-8-11-28-7-2/h6,12-13H,1,7-11H2,2-5H3,(H,21,23).
What are the key properties of N-(3-ethoxypropyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
N-(3-ethoxypropyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28610795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).