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

C20H14F3N3O3S — CID 51607788

IUPAC(4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCN1c2ccccc2C2=C([C@@H](c3ccc(C(F)(F)F)cc3)C(C#N)=C(N)O2)S1(=O)=O
InChIInChI=1S/C20H14F3N3O3S/c1-26-15-5-3-2-4-13(15)17-18(30(26,27)28)16(14(10-24)19(25)29-17)11-6-8-12(9-7-11)20(21,22)23/h2-9,16H,25H2,1H3/t16-/m0/s1
InChIKeyWYICNDUMTWEFDF-INIZCTEOSA-N
MW433.41 g/mol
LogP3.66
Rot. Bonds1

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

(4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 51607788) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is (4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID51607788
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name(4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCN1c2ccccc2C2=C([C@@H](c3ccc(C(F)(F)F)cc3)C(C#N)=C(N)O2)S1(=O)=O
InChIInChI=1S/C20H14F3N3O3S/c1-26-15-5-3-2-4-13(15)17-18(30(26,27)28)16(14(10-24)19(25)29-17)11-6-8-12(9-7-11)20(21,22)23/h2-9,16H,25H2,1H3/t16-/m0/s1
InChIKeyWYICNDUMTWEFDF-INIZCTEOSA-N
XLogP3.66
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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-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
(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
(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-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
CID 67684352
(4S)-2-amino-6-ethyl-4-(2-methylphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690275
(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
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-4-(3-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690304

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of (4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (CID 51607788) is (4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is CN1c2ccccc2C2=C([C@@H](c3ccc(C(F)(F)F)cc3)C(C#N)=C(N)O2)S1(=O)=O.
What is the InChIKey of (4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is WYICNDUMTWEFDF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-26-15-5-3-2-4-13(15)17-18(30(26,27)28)16(14(10-24)19(25)29-17)11-6-8-12(9-7-11)20(21,22)23/h2-9,16H,25H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
(4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 433.41 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 51607788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).