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

C22H28N3O3S+ — CID 9112514

IUPAC[4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1nc(Oc2ccc(C(C)=O)cc2OC)c2c(C)c(C)sc2n1
InChIInChI=1S/C22H27N3O3S/c1-7-25(8-2)12-19-23-21(20-13(3)15(5)29-22(20)24-19)28-17-10-9-16(14(4)26)11-18(17)27-6/h9-11H,7-8,12H2,1-6H3/p+1
InChIKeyCBVNYXULBFUZBD-UHFFFAOYSA-O
MW414.55 g/mol
LogP3.74
Rot. Bonds8

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

[4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium (PubChem CID 9112514) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is [4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium.

Molecular Properties

Compound Name[4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
PubChem CID9112514
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name[4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1nc(Oc2ccc(C(C)=O)cc2OC)c2c(C)c(C)sc2n1
InChIInChI=1S/C22H27N3O3S/c1-7-25(8-2)12-19-23-21(20-13(3)15(5)29-22(20)24-19)28-17-10-9-16(14(4)26)11-18(17)27-6/h9-11H,7-8,12H2,1-6H3/p+1
InChIKeyCBVNYXULBFUZBD-UHFFFAOYSA-O
XLogP3.74
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[4-(4-cyano-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
CID 9195355
diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
CID 9111830
[4-(4-cyanophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
CID 9213486
[4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
CID 9108685
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942
[4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]methanol
CID 9250923
1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2696427
1-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]ethanone
CID 9212485
3-methoxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)oxybenzonitrile
CID 9195351
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
diethyl-[[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
CID 9195842
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177323

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The IUPAC name of [4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium (CID 9112514) is [4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium.
What is the SMILES notation for [4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The canonical SMILES for [4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium is CC[NH+](CC)Cc1nc(Oc2ccc(C(C)=O)cc2OC)c2c(C)c(C)sc2n1.
What is the InChIKey of [4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The InChIKey is CBVNYXULBFUZBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-7-25(8-2)12-19-23-21(20-13(3)15(5)29-22(20)24-19)28-17-10-9-16(14(4)26)11-18(17)27-6/h9-11H,7-8,12H2,1-6H3/p+1.
What are the key properties of [4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
[4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium has a molecular weight of 414.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium is sourced from PubChem (CID 9112514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).