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

C25H19N3O3S — CID 92690241

IUPAC(4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESN#CC1=C(N)OC2=C([C@@H]1c1ccccc1)S(=O)(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C25H19N3O3S/c26-15-20-22(18-11-5-2-6-12-18)24-23(31-25(20)27)19-13-7-8-14-21(19)28(32(24,29)30)16-17-9-3-1-4-10-17/h1-14,22H,16,27H2/t22-/m1/s1
InChIKeyMRGAEHYEMGZLIK-JOCHJYFZSA-N
MW441.51 g/mol
LogP4.21
Rot. Bonds3

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

(4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 92690241) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is (4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID92690241
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name(4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESN#CC1=C(N)OC2=C([C@@H]1c1ccccc1)S(=O)(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C25H19N3O3S/c26-15-20-22(18-11-5-2-6-12-18)24-23(31-25(20)27)19-13-7-8-14-21(19)28(32(24,29)30)16-17-9-3-1-4-10-17/h1-14,22H,16,27H2/t22-/m1/s1
InChIKeyMRGAEHYEMGZLIK-JOCHJYFZSA-N
XLogP4.21
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[(2-methylphenyl)methyl]-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276692
(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-4-(3-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690304
(4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607829
(4R)-2-amino-6-benzyl-4-(2-ethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690253
(4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92906054
(4S)-2-amino-4-(4-chlorophenyl)-6-[(2-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690389
2-amino-4-(3,4-dihydroxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276625
(4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690231
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of (4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (CID 92690241) is (4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is N#CC1=C(N)OC2=C([C@@H]1c1ccccc1)S(=O)(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is MRGAEHYEMGZLIK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19N3O3S/c26-15-20-22(18-11-5-2-6-12-18)24-23(31-25(20)27)19-13-7-8-14-21(19)28(32(24,29)30)16-17-9-3-1-4-10-17/h1-14,22H,16,27H2/t22-/m1/s1.
What are the key properties of (4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
(4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 441.51 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 92690241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).