2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile

C28H25N3O6S — CID 46276715

IUPAC2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCOc1cccc(CN2c3ccccc3C3=C(C(c4ccc(OC)c(OC)c4)C(C#N)=C(N)O3)S2(=O)=O)c1
InChIInChI=1S/C28H25N3O6S/c1-34-19-8-6-7-17(13-19)16-31-22-10-5-4-9-20(22)26-27(38(31,32)33)25(21(15-29)28(30)37-26)18-11-12-23(35-2)24(14-18)36-3/h4-14,25H,16,30H2,1-3H3
InChIKeySVSSEQBMJZDDSL-UHFFFAOYSA-N
MW531.59 g/mol
LogP4.24
Rot. Bonds6

About 2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile

2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 46276715) has the molecular formula C28H25N3O6S and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID46276715
Molecular FormulaC28H25N3O6S
Molecular Weight531.59 g/mol
Exact Mass531.15
IUPAC Name2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCOc1cccc(CN2c3ccccc3C3=C(C(c4ccc(OC)c(OC)c4)C(C#N)=C(N)O3)S2(=O)=O)c1
InChIInChI=1S/C28H25N3O6S/c1-34-19-8-6-7-17(13-19)16-31-22-10-5-4-9-20(22)26-27(38(31,32)33)25(21(15-29)28(30)37-26)18-11-12-23(35-2)24(14-18)36-3/h4-14,25H,16,30H2,1-3H3
InChIKeySVSSEQBMJZDDSL-UHFFFAOYSA-N
XLogP4.24
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690429
(4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690231
2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276716
(4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690241
(4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690382
methyl 4-[2-amino-3-cyano-6-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazin-4-yl]benzoate
CID 46276689
2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276700
(4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607758
(4S)-2-amino-6-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92893030
2-amino-6-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276603
(4S)-2-amino-6-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690282
(4S)-2-amino-4-(3-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690304

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (CID 46276715) is 2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is COc1cccc(CN2c3ccccc3C3=C(C(c4ccc(OC)c(OC)c4)C(C#N)=C(N)O3)S2(=O)=O)c1.
What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is SVSSEQBMJZDDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6S/c1-34-19-8-6-7-17(13-19)16-31-22-10-5-4-9-20(22)26-27(38(31,32)33)25(21(15-29)28(30)37-26)18-11-12-23(35-2)24(14-18)36-3/h4-14,25H,16,30H2,1-3H3.
What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 531.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 46276715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).