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

C26H20ClN3O3S — CID 92690382

IUPAC(4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCc1cccc(CN2c3ccccc3C3=C([C@H](c4cccc(Cl)c4)C(C#N)=C(N)O3)S2(=O)=O)c1
InChIInChI=1S/C26H20ClN3O3S/c1-16-6-4-7-17(12-16)15-30-22-11-3-2-10-20(22)24-25(34(30,31)32)23(21(14-28)26(29)33-24)18-8-5-9-19(27)13-18/h2-13,23H,15,29H2,1H3/t23-/m1/s1
InChIKeyHZUMMVWYOIJVJU-HSZRJFAPSA-N
MW489.98 g/mol
LogP5.17
Rot. Bonds3

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

(4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 92690382) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID92690382
Molecular FormulaC26H20ClN3O3S
Molecular Weight489.98 g/mol
Exact Mass489.09
IUPAC Name(4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCc1cccc(CN2c3ccccc3C3=C([C@H](c4cccc(Cl)c4)C(C#N)=C(N)O3)S2(=O)=O)c1
InChIInChI=1S/C26H20ClN3O3S/c1-16-6-4-7-17(12-16)15-30-22-11-3-2-10-20(22)24-25(34(30,31)32)23(21(14-28)26(29)33-24)18-8-5-9-19(27)13-18/h2-13,23H,15,29H2,1H3/t23-/m1/s1
InChIKeyHZUMMVWYOIJVJU-HSZRJFAPSA-N
XLogP5.17
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690336
2-amino-4-(5-bromo-2-fluorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276674
(4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607758
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
(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-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-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690429
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-[(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-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of (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) is (4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is Cc1cccc(CN2c3ccccc3C3=C([C@H](c4cccc(Cl)c4)C(C#N)=C(N)O3)S2(=O)=O)c1.
What is the InChIKey of (4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is HZUMMVWYOIJVJU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c1-16-6-4-7-17(12-16)15-30-22-11-3-2-10-20(22)24-25(34(30,31)32)23(21(14-28)26(29)33-24)18-8-5-9-19(27)13-18/h2-13,23H,15,29H2,1H3/t23-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
(4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 489.98 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 92690382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).