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

C21H25N4OS+ — CID 9108685

IUPAC[4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1nc(Oc2ccc(CC#N)cc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H24N4OS/c1-5-25(6-2)13-18-23-20(19-14(3)15(4)27-21(19)24-18)26-17-9-7-16(8-10-17)11-12-22/h7-10H,5-6,11,13H2,1-4H3/p+1
InChIKeyFMVYMAQPHJWYCY-UHFFFAOYSA-O
MW381.53 g/mol
LogP3.59
Rot. Bonds7

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

[4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium (PubChem CID 9108685) has the molecular formula C21H25N4OS+ and a molecular weight of 381.53 g/mol. Its IUPAC name is [4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium.

Molecular Properties

Compound Name[4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
PubChem CID9108685
Molecular FormulaC21H25N4OS+
Molecular Weight381.53 g/mol
Exact Mass381.17
IUPAC Name[4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1nc(Oc2ccc(CC#N)cc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H24N4OS/c1-5-25(6-2)13-18-23-20(19-14(3)15(4)27-21(19)24-18)26-17-9-7-16(8-10-17)11-12-22/h7-10H,5-6,11,13H2,1-4H3/p+1
InChIKeyFMVYMAQPHJWYCY-UHFFFAOYSA-O
XLogP3.59
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The IUPAC name of [4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium (CID 9108685) is [4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium.
What is the SMILES notation for [4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The canonical SMILES for [4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium is CC[NH+](CC)Cc1nc(Oc2ccc(CC#N)cc2)c2c(C)c(C)sc2n1.
What is the InChIKey of [4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The InChIKey is FMVYMAQPHJWYCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4OS/c1-5-25(6-2)13-18-23-20(19-14(3)15(4)27-21(19)24-18)26-17-9-7-16(8-10-17)11-12-22/h7-10H,5-6,11,13H2,1-4H3/p+1.
What are the key properties of [4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
[4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium has a molecular weight of 381.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(cyanomethyl)phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium is sourced from PubChem (CID 9108685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).