[4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium

C21H25N4O2S+ — CID 9195355

IUPAC[4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1nc(Oc2ccc(C#N)cc2OC)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H24N4O2S/c1-6-25(7-2)12-18-23-20(19-13(3)14(4)28-21(19)24-18)27-16-9-8-15(11-22)10-17(16)26-5/h8-10H,6-7,12H2,1-5H3/p+1
InChIKeyNPNDTJDGVUTFOG-UHFFFAOYSA-O
MW397.52 g/mol
LogP3.41
Rot. Bonds7

About [4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium

[4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium (PubChem CID 9195355) has the molecular formula C21H25N4O2S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is [4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium.

Molecular Properties

Compound Name[4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
PubChem CID9195355
Molecular FormulaC21H25N4O2S+
Molecular Weight397.52 g/mol
Exact Mass397.17
IUPAC Name[4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1nc(Oc2ccc(C#N)cc2OC)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H24N4O2S/c1-6-25(7-2)12-18-23-20(19-13(3)14(4)28-21(19)24-18)27-16-9-8-15(11-22)10-17(16)26-5/h8-10H,6-7,12H2,1-5H3/p+1
InChIKeyNPNDTJDGVUTFOG-UHFFFAOYSA-O
XLogP3.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium 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

[4-(4-cyanophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
CID 9213486
3-methoxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)oxybenzonitrile
CID 9195351
[4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
CID 9112514
[4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
CID 9108685
diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
CID 9111830
3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
CID 9194917
[4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol
CID 9250923
2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)oxybenzonitrile
CID 9311095
3-methoxy-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749502
5-(4-cyano-2-methoxyphenoxy)pyridine-2-carbonitrile
CID 115487862
2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
CID 9327147
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)oxy-3-methoxybenzonitrile
CID 103331744

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The IUPAC name of [4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium (CID 9195355) is [4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium.
What is the SMILES notation for [4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The canonical SMILES for [4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium is CC[NH+](CC)Cc1nc(Oc2ccc(C#N)cc2OC)c2c(C)c(C)sc2n1.
What is the InChIKey of [4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The InChIKey is NPNDTJDGVUTFOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O2S/c1-6-25(7-2)12-18-23-20(19-13(3)14(4)28-21(19)24-18)27-16-9-8-15(11-22)10-17(16)26-5/h8-10H,6-7,12H2,1-5H3/p+1.
What are the key properties of [4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
[4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium has a molecular weight of 397.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium is sourced from PubChem (CID 9195355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).