2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C23H23N3O3S — CID 2689292

IUPAC2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C23H23N3O3S/c1-26(12-15-9-10-18(28-2)19(11-15)29-3)13-20-24-22(27)21-17(14-30-23(21)25-20)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3,(H,24,25,27)
InChIKeyKYJGANMMKPHTHR-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.30
Rot. Bonds7

About 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2689292) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2689292
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C23H23N3O3S/c1-26(12-15-9-10-18(28-2)19(11-15)29-3)13-20-24-22(27)21-17(14-30-23(21)25-20)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3,(H,24,25,27)
InChIKeyKYJGANMMKPHTHR-UHFFFAOYSA-N
XLogP4.30
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2689292) is 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KYJGANMMKPHTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-26(12-15-9-10-18(28-2)19(11-15)29-3)13-20-24-22(27)21-17(14-30-23(21)25-20)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3,(H,24,25,27).
What are the key properties of 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 421.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2689292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).