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

C24H17FN4O3S — CID 51607829

IUPAC(4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESN#CC1=C(N)OC2=C([C@H]1c1cccnc1)S(=O)(=O)N(Cc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C24H17FN4O3S/c25-17-9-7-15(8-10-17)14-29-20-6-2-1-5-18(20)22-23(33(29,30)31)21(16-4-3-11-28-13-16)19(12-26)24(27)32-22/h1-11,13,21H,14,27H2/t21-/m0/s1
InChIKeyCZOGMMZOAZBEAN-NRFANRHFSA-N
MW460.49 g/mol
LogP3.75
Rot. Bonds3

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

(4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 51607829) has the molecular formula C24H17FN4O3S and a molecular weight of 460.49 g/mol. Its IUPAC name is (4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID51607829
Molecular FormulaC24H17FN4O3S
Molecular Weight460.49 g/mol
Exact Mass460.10
IUPAC Name(4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESN#CC1=C(N)OC2=C([C@H]1c1cccnc1)S(=O)(=O)N(Cc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C24H17FN4O3S/c25-17-9-7-15(8-10-17)14-29-20-6-2-1-5-18(20)22-23(33(29,30)31)21(16-4-3-11-28-13-16)19(12-26)24(27)32-22/h1-11,13,21H,14,27H2/t21-/m0/s1
InChIKeyCZOGMMZOAZBEAN-NRFANRHFSA-N
XLogP3.75
TPSA109.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(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
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
(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
2-amino-6-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276603
(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
(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
(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-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607758
2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276692

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of (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) is (4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is N#CC1=C(N)OC2=C([C@H]1c1cccnc1)S(=O)(=O)N(Cc1ccc(F)cc1)c1ccccc12.
What is the InChIKey of (4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is CZOGMMZOAZBEAN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H17FN4O3S/c25-17-9-7-15(8-10-17)14-29-20-6-2-1-5-18(20)22-23(33(29,30)31)21(16-4-3-11-28-13-16)19(12-26)24(27)32-22/h1-11,13,21H,14,27H2/t21-/m0/s1.
What are the key properties of (4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
(4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 460.49 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 51607829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).