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

C28H25N3O5S — CID 92690429

IUPAC(4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2S(=O)(=O)N(Cc2cccc(OC)c2)c2ccccc23)cc1
InChIInChI=1S/C28H25N3O5S/c1-3-35-20-13-11-19(12-14-20)25-23(16-29)28(30)36-26-22-9-4-5-10-24(22)31(37(32,33)27(25)26)17-18-7-6-8-21(15-18)34-2/h4-15,25H,3,17,30H2,1-2H3/t25-/m1/s1
InChIKeyFWLNYQOBLBVOPN-RUZDIDTESA-N
MW515.59 g/mol
LogP4.62
Rot. Bonds6

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

(4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 92690429) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID92690429
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC Name(4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2S(=O)(=O)N(Cc2cccc(OC)c2)c2ccccc23)cc1
InChIInChI=1S/C28H25N3O5S/c1-3-35-20-13-11-19(12-14-20)25-23(16-29)28(30)36-26-22-9-4-5-10-24(22)31(37(32,33)27(25)26)17-18-7-6-8-21(15-18)34-2/h4-15,25H,3,17,30H2,1-2H3/t25-/m1/s1
InChIKeyFWLNYQOBLBVOPN-RUZDIDTESA-N
XLogP4.62
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile with MolForge

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Related Compounds

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
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-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690231
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
(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-6-benzyl-4-(2-ethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690253
(4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607758
(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
(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
(4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690297
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
2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276692

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of (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) is (4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is CCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2S(=O)(=O)N(Cc2cccc(OC)c2)c2ccccc23)cc1.
What is the InChIKey of (4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is FWLNYQOBLBVOPN-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-3-35-20-13-11-19(12-14-20)25-23(16-29)28(30)36-26-22-9-4-5-10-24(22)31(37(32,33)27(25)26)17-18-7-6-8-21(15-18)34-2/h4-15,25H,3,17,30H2,1-2H3/t25-/m1/s1.
What are the key properties of (4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
(4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 515.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 92690429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).