(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

C23H24N3OS+ — CID 8784734

IUPAC(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C23H23N3OS/c1-15-9-10-18(16(2)11-15)12-26(3)13-20-24-22(27)21-19(14-28-23(21)25-20)17-7-5-4-6-8-17/h4-11,14H,12-13H2,1-3H3,(H,24,25,27)/p+1
InChIKeyKMMRXNLTADUPJW-UHFFFAOYSA-O
MW390.53 g/mol
LogP3.48
Rot. Bonds5

About (2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium (PubChem CID 8784734) has the molecular formula C23H24N3OS+ and a molecular weight of 390.53 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
PubChem CID8784734
Molecular FormulaC23H24N3OS+
Molecular Weight390.53 g/mol
Exact Mass390.16
IUPAC Name(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C23H23N3OS/c1-15-9-10-18(16(2)11-15)12-26(3)13-20-24-22(27)21-19(14-28-23(21)25-20)17-7-5-4-6-8-17/h4-11,14H,12-13H2,1-3H3,(H,24,25,27)/p+1
InChIKeyKMMRXNLTADUPJW-UHFFFAOYSA-O
XLogP3.48
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium with MolForge

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 9023174
(3-fluorophenyl)methyl-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
CID 9023122
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171575
2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839419
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 8015405
5-(2,4-dimethylphenyl)-2-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868331
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28830645
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602625
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782014
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of (2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium (CID 8784734) is (2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for (2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for (2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium is Cc1ccc(C[NH+](C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
The InChIKey is KMMRXNLTADUPJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3OS/c1-15-9-10-18(16(2)11-15)12-26(3)13-20-24-22(27)21-19(14-28-23(21)25-20)17-7-5-4-6-8-17/h4-11,14H,12-13H2,1-3H3,(H,24,25,27)/p+1.
What are the key properties of (2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium has a molecular weight of 390.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 8784734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).