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

C27H22FN3O4S — CID 92690297

IUPAC(4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCCOc1ccccc1[C@@H]1C(C#N)=C(N)OC2=C1S(=O)(=O)N(Cc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C27H22FN3O4S/c1-2-34-23-10-6-4-8-20(23)24-21(15-29)27(30)35-25-19-7-3-5-9-22(19)31(36(32,33)26(24)25)16-17-11-13-18(28)14-12-17/h3-14,24H,2,16,30H2,1H3/t24-/m1/s1
InChIKeyWSEDYAJYMMTMEB-XMMPIXPASA-N
MW503.56 g/mol
LogP4.75
Rot. Bonds5

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

(4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 92690297) has the molecular formula C27H22FN3O4S and a molecular weight of 503.56 g/mol. Its IUPAC name is (4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID92690297
Molecular FormulaC27H22FN3O4S
Molecular Weight503.56 g/mol
Exact Mass503.13
IUPAC Name(4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCCOc1ccccc1[C@@H]1C(C#N)=C(N)OC2=C1S(=O)(=O)N(Cc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C27H22FN3O4S/c1-2-34-23-10-6-4-8-20(23)24-21(15-29)27(30)35-25-19-7-3-5-9-22(19)31(36(32,33)26(24)25)16-17-11-13-18(28)14-12-17/h3-14,24H,2,16,30H2,1H3/t24-/m1/s1
InChIKeyWSEDYAJYMMTMEB-XMMPIXPASA-N
XLogP4.75
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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]-4-(2-methoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690282
2-amino-6-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276603
(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-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-(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
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-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
(4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690231
(4S)-2-amino-6-ethyl-4-(2-methylphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690275

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of (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) is (4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is CCOc1ccccc1[C@@H]1C(C#N)=C(N)OC2=C1S(=O)(=O)N(Cc1ccc(F)cc1)c1ccccc12.
What is the InChIKey of (4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is WSEDYAJYMMTMEB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H22FN3O4S/c1-2-34-23-10-6-4-8-20(23)24-21(15-29)27(30)35-25-19-7-3-5-9-22(19)31(36(32,33)26(24)25)16-17-11-13-18(28)14-12-17/h3-14,24H,2,16,30H2,1H3/t24-/m1/s1.
What are the key properties of (4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
(4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 503.56 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 92690297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).