(4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile

C18H16N2O5 — CID 722166

IUPAC(4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)Oc3oc(C)cc(=O)c32)c1OC
InChIInChI=1S/C18H16N2O5/c1-9-7-12(21)15-14(11(8-19)17(20)25-18(15)24-9)10-5-4-6-13(22-2)16(10)23-3/h4-7,14H,20H2,1-3H3/t14-/m0/s1
InChIKeyMAGLJKJAOBTKBK-AWEZNQCLSA-N
MW340.34 g/mol
LogP2.18
Rot. Bonds3

About (4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile

(4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile (PubChem CID 722166) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
PubChem CID722166
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)Oc3oc(C)cc(=O)c32)c1OC
InChIInChI=1S/C18H16N2O5/c1-9-7-12(21)15-14(11(8-19)17(20)25-18(15)24-9)10-5-4-6-13(22-2)16(10)23-3/h4-7,14H,20H2,1-3H3/t14-/m0/s1
InChIKeyMAGLJKJAOBTKBK-AWEZNQCLSA-N
XLogP2.18
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-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

2-amino-4-(2,6-diethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 3953006
2-amino-4-(4-methoxy-2-propoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 4301886
2-amino-4-(2,3-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888646
3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079
(4R)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 1261448
(4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 1261450
2-amino-4-(2,3-dimethoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920236
(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 8613806
ethyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 4738230
4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 139224540
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122789
6-amino-4-(2,3-dimethoxyphenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3353568

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile (CID 722166) is (4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile is COc1cccc([C@H]2C(C#N)=C(N)Oc3oc(C)cc(=O)c32)c1OC.
What is the InChIKey of (4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The InChIKey is MAGLJKJAOBTKBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-9-7-12(21)15-14(11(8-19)17(20)25-18(15)24-9)10-5-4-6-13(22-2)16(10)23-3/h4-7,14H,20H2,1-3H3/t14-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile?
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile has a molecular weight of 340.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile is sourced from PubChem (CID 722166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).