2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C23H21N3O4S — CID 4549460

IUPAC2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4cccs4)c(=O)c32)cc1OC
InChIInChI=1S/C23H21N3O4S/c1-13-9-19-21(23(27)26(13)12-15-5-4-8-31-15)20(16(11-24)22(25)30-19)14-6-7-17(28-2)18(10-14)29-3/h4-10,20H,12,25H2,1-3H3
InChIKeyLADQVLXYDXYWJY-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.50
Rot. Bonds5

About 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 4549460) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID4549460
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4cccs4)c(=O)c32)cc1OC
InChIInChI=1S/C23H21N3O4S/c1-13-9-19-21(23(27)26(13)12-15-5-4-8-31-15)20(16(11-24)22(25)30-19)14-6-7-17(28-2)18(10-14)29-3/h4-10,20H,12,25H2,1-3H3
InChIKeyLADQVLXYDXYWJY-UHFFFAOYSA-N
XLogP3.50
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3793838
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4751466
(4R)-2-amino-4-(furan-2-yl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1395426
2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4859949
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661896
2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4637665
2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 16803411
(4S)-2-amino-4-(4-chlorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2031952
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4891815
2-amino-4-(4-fluorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4889697
2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3838729
2-amino-4-(3,4-dichlorophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3758486

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 4549460) is 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4cccs4)c(=O)c32)cc1OC.
What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is LADQVLXYDXYWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-13-9-19-21(23(27)26(13)12-15-5-4-8-31-15)20(16(11-24)22(25)30-19)14-6-7-17(28-2)18(10-14)29-3/h4-10,20H,12,25H2,1-3H3.
What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 435.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4549460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).