2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one

C25H23N5O2S — CID 137429331

IUPAC2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)COc1ccc(-c2c(-c3ccccc3)sc3c(=O)[nH]c(-c4nccn4C)nc23)cn1
InChIInChI=1S/C25H23N5O2S/c1-15(2)14-32-18-10-9-17(13-27-18)19-20-22(33-21(19)16-7-5-4-6-8-16)25(31)29-23(28-20)24-26-11-12-30(24)3/h4-13,15H,14H2,1-3H3,(H,28,29,31)
InChIKeyUAMMQJSQVGQCDC-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.15
Rot. Bonds6

About 2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one

2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429331) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429331
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)COc1ccc(-c2c(-c3ccccc3)sc3c(=O)[nH]c(-c4nccn4C)nc23)cn1
InChIInChI=1S/C25H23N5O2S/c1-15(2)14-32-18-10-9-17(13-27-18)19-20-22(33-21(19)16-7-5-4-6-8-16)25(31)29-23(28-20)24-26-11-12-30(24)3/h4-13,15H,14H2,1-3H3,(H,28,29,31)
InChIKeyUAMMQJSQVGQCDC-UHFFFAOYSA-N
XLogP5.15
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429331) is 2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one is CC(C)COc1ccc(-c2c(-c3ccccc3)sc3c(=O)[nH]c(-c4nccn4C)nc23)cn1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UAMMQJSQVGQCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-15(2)14-32-18-10-9-17(13-27-18)19-20-22(33-21(19)16-7-5-4-6-8-16)25(31)29-23(28-20)24-26-11-12-30(24)3/h4-13,15H,14H2,1-3H3,(H,28,29,31).
What are the key properties of 2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one?
2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 457.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-7-[6-(2-methylpropoxy)-3-pyridinyl]-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).