2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H16N4O2S2 — CID 2086630

IUPAC2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)cc(=O)n2c1
InChIInChI=1S/C22H16N4O2S2/c1-13-7-8-17-23-15(9-18(27)26(17)10-13)11-30-22-24-20(28)19-16(12-29-21(19)25-22)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,24,25,28)
InChIKeyGOKMZQUNHZPITL-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.26
Rot. Bonds4

About 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2086630) has the molecular formula C22H16N4O2S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2086630
Molecular FormulaC22H16N4O2S2
Molecular Weight432.53 g/mol
Exact Mass432.07
IUPAC Name2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)cc(=O)n2c1
InChIInChI=1S/C22H16N4O2S2/c1-13-7-8-17-23-15(9-18(27)26(17)10-13)11-30-22-24-20(28)19-16(12-29-21(19)25-22)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,24,25,28)
InChIKeyGOKMZQUNHZPITL-UHFFFAOYSA-N
XLogP4.26
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2086630) is 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc2nc(CSc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)cc(=O)n2c1.
What is the InChIKey of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GOKMZQUNHZPITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S2/c1-13-7-8-17-23-15(9-18(27)26(17)10-13)11-30-22-24-20(28)19-16(12-29-21(19)25-22)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,24,25,28).
What are the key properties of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 432.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2086630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).