3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C22H16N4O2S2 — CID 3256921

IUPAC3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccc1
InChIInChI=1S/C22H16N4O2S2/c27-19-12-16(23-18-8-4-5-10-25(18)19)14-30-22-24-17-9-11-29-20(17)21(28)26(22)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyUQVWQDYTFNAXSX-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.81
Rot. Bonds5

About 3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 3256921) has the molecular formula C22H16N4O2S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID3256921
Molecular FormulaC22H16N4O2S2
Molecular Weight432.53 g/mol
Exact Mass432.07
IUPAC Name3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccc1
InChIInChI=1S/C22H16N4O2S2/c27-19-12-16(23-18-8-4-5-10-25(18)19)14-30-22-24-17-9-11-29-20(17)21(28)26(22)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyUQVWQDYTFNAXSX-UHFFFAOYSA-N
XLogP3.81
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 3256921) is 3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UQVWQDYTFNAXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S2/c27-19-12-16(23-18-8-4-5-10-25(18)19)14-30-22-24-17-9-11-29-20(17)21(28)26(22)13-15-6-2-1-3-7-15/h1-12H,13-14H2.
What are the key properties of 3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 432.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3256921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).