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

C29H27N3O6S — CID 46276700

IUPAC2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2S(=O)(=O)N(Cc2ccccc2C)c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C29H27N3O6S/c1-17-9-5-6-10-18(17)16-32-22-12-8-7-11-20(22)26-28(39(32,33)34)25(21(15-30)29(31)38-26)19-13-23(35-2)27(37-4)24(14-19)36-3/h5-14,25H,16,31H2,1-4H3
InChIKeyFADVOJBJOIJHDN-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.55
Rot. Bonds6

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

2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 46276700) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID46276700
Molecular FormulaC29H27N3O6S
Molecular Weight545.62 g/mol
Exact Mass545.16
IUPAC Name2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2S(=O)(=O)N(Cc2ccccc2C)c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C29H27N3O6S/c1-17-9-5-6-10-18(17)16-32-22-12-8-7-11-20(22)26-28(39(32,33)34)25(21(15-30)29(31)38-26)19-13-23(35-2)27(37-4)24(14-19)36-3/h5-14,25H,16,31H2,1-4H3
InChIKeyFADVOJBJOIJHDN-UHFFFAOYSA-N
XLogP4.55
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-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-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690241
(4R)-2-amino-6-benzyl-4-(2,5-dimethoxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690231
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-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690336
(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-(4-ethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690429
(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 2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of 2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (CID 46276700) is 2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for 2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is COc1cc(C2C(C#N)=C(N)OC3=C2S(=O)(=O)N(Cc2ccccc2C)c2ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is FADVOJBJOIJHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-17-9-5-6-10-18(17)16-32-22-12-8-7-11-20(22)26-28(39(32,33)34)25(21(15-30)29(31)38-26)19-13-23(35-2)27(37-4)24(14-19)36-3/h5-14,25H,16,31H2,1-4H3.
What are the key properties of 2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 545.62 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 46276700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).