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

C23H24N2O6S — CID 28610807

IUPACN-(3-acetylphenyl)-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)Nc2cccc(C(C)=O)c2)S1(=O)=O
InChIInChI=1S/C23H24N2O6S/c1-6-10-25-19-13-21(31-5)20(30-4)12-18(19)14(2)22(32(25,28)29)23(27)24-17-9-7-8-16(11-17)15(3)26/h6-9,11-13H,1,10H2,2-5H3,(H,24,27)
InChIKeyZGFDDSNKQRDJDD-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.61
Rot. Bonds7

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

N-(3-acetylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28610807) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(3-acetylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28610807
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC NameN-(3-acetylphenyl)-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)Nc2cccc(C(C)=O)c2)S1(=O)=O
InChIInChI=1S/C23H24N2O6S/c1-6-10-25-19-13-21(31-5)20(30-4)12-18(19)14(2)22(32(25,28)29)23(27)24-17-9-7-8-16(11-17)15(3)26/h6-9,11-13H,1,10H2,2-5H3,(H,24,27)
InChIKeyZGFDDSNKQRDJDD-UHFFFAOYSA-N
XLogP3.61
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3-bromophenyl)-1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592726
6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592863
1-benzyl-6,7-dimethoxy-4-methyl-2,2-dioxo-N-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592804
N-(3-acetylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592321
N-(3-acetylphenyl)-6-chloro-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592580
N-(2,3-dimethylphenyl)-1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592739
1-benzyl-N-(2,6-dimethylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592810
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-(2,4-difluorophenyl)-1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 28592754
N-(3-acetylphenyl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368488
N-(2,6-dimethylphenyl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814618

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide (CID 28610807) is N-(3-acetylphenyl)-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-acetylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-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)Nc2cccc(C(C)=O)c2)S1(=O)=O.
What is the InChIKey of N-(3-acetylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is ZGFDDSNKQRDJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-6-10-25-19-13-21(31-5)20(30-4)12-18(19)14(2)22(32(25,28)29)23(27)24-17-9-7-8-16(11-17)15(3)26/h6-9,11-13H,1,10H2,2-5H3,(H,24,27).
What are the key properties of N-(3-acetylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide?
N-(3-acetylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-6,7-dimethoxy-4-methyl-2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28610807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).