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

C25H19N3O4S — CID 51607758

IUPAC(4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESN#CC1=C(N)OC2=C([C@@H]1c1ccc(O)cc1)S(=O)(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C25H19N3O4S/c26-14-20-22(17-10-12-18(29)13-11-17)24-23(32-25(20)27)19-8-4-5-9-21(19)28(33(24,30)31)15-16-6-2-1-3-7-16/h1-13,22,29H,15,27H2/t22-/m1/s1
InChIKeyOJRGJQLWJQUYRM-JOCHJYFZSA-N
MW457.51 g/mol
LogP3.92
Rot. Bonds3

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

(4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 51607758) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is (4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID51607758
Molecular FormulaC25H19N3O4S
Molecular Weight457.51 g/mol
Exact Mass457.11
IUPAC Name(4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESN#CC1=C(N)OC2=C([C@@H]1c1ccc(O)cc1)S(=O)(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C25H19N3O4S/c26-14-20-22(17-10-12-18(29)13-11-17)24-23(32-25(20)27)19-8-4-5-9-21(19)28(33(24,30)31)15-16-6-2-1-3-7-16/h1-13,22,29H,15,27H2/t22-/m1/s1
InChIKeyOJRGJQLWJQUYRM-JOCHJYFZSA-N
XLogP3.92
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690241
(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-4-(3,4-dihydroxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276625
(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
2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276692
(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
(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
(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-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
(4S)-2-amino-4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690328

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of (4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (CID 51607758) is (4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is N#CC1=C(N)OC2=C([C@@H]1c1ccc(O)cc1)S(=O)(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is OJRGJQLWJQUYRM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19N3O4S/c26-14-20-22(17-10-12-18(29)13-11-17)24-23(32-25(20)27)19-8-4-5-9-21(19)28(33(24,30)31)15-16-6-2-1-3-7-16/h1-13,22,29H,15,27H2/t22-/m1/s1.
What are the key properties of (4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
(4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 457.51 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 51607758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).