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

C27H23N3O5S — CID 92690231

IUPAC(4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCOc1ccc(OC)c([C@@H]2C(C#N)=C(N)OC3=C2S(=O)(=O)N(Cc2ccccc2)c2ccccc23)c1
InChIInChI=1S/C27H23N3O5S/c1-33-18-12-13-23(34-2)20(14-18)24-21(15-28)27(29)35-25-19-10-6-7-11-22(19)30(36(31,32)26(24)25)16-17-8-4-3-5-9-17/h3-14,24H,16,29H2,1-2H3/t24-/m1/s1
InChIKeyMBGWUPUPSUTDQR-XMMPIXPASA-N
MW501.56 g/mol
LogP4.23
Rot. Bonds5

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

(4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 92690231) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is (4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID92690231
Molecular FormulaC27H23N3O5S
Molecular Weight501.56 g/mol
Exact Mass501.14
IUPAC Name(4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCOc1ccc(OC)c([C@@H]2C(C#N)=C(N)OC3=C2S(=O)(=O)N(Cc2ccccc2)c2ccccc23)c1
InChIInChI=1S/C27H23N3O5S/c1-33-18-12-13-23(34-2)20(14-18)24-21(15-28)27(29)35-25-19-10-6-7-11-22(19)30(36(31,32)26(24)25)16-17-8-4-3-5-9-17/h3-14,24H,16,29H2,1-2H3/t24-/m1/s1
InChIKeyMBGWUPUPSUTDQR-XMMPIXPASA-N
XLogP4.23
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-amino-6-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276603
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
(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-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690241
(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
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
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-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607758
(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
(4R)-2-amino-6-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690305
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of (4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (CID 92690231) is (4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is COc1ccc(OC)c([C@@H]2C(C#N)=C(N)OC3=C2S(=O)(=O)N(Cc2ccccc2)c2ccccc23)c1.
What is the InChIKey of (4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is MBGWUPUPSUTDQR-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-33-18-12-13-23(34-2)20(14-18)24-21(15-28)27(29)35-25-19-10-6-7-11-22(19)30(36(31,32)26(24)25)16-17-8-4-3-5-9-17/h3-14,24H,16,29H2,1-2H3/t24-/m1/s1.
What are the key properties of (4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
(4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 501.56 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 92690231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).