2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C15H16N2O2S — CID 174357572

IUPAC2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3c(c(=O)[nH]2)CSCC3)ccc1C
InChIInChI=1S/C15H16N2O2S/c1-9-3-4-10(7-13(9)19-2)14-16-12-5-6-20-8-11(12)15(18)17-14/h3-4,7H,5-6,8H2,1-2H3,(H,16,17,18)
InChIKeyGCYXKZXQQUNPLC-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.54
Rot. Bonds2

About 2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 174357572) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID174357572
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3c(c(=O)[nH]2)CSCC3)ccc1C
InChIInChI=1S/C15H16N2O2S/c1-9-3-4-10(7-13(9)19-2)14-16-12-5-6-20-8-11(12)15(18)17-14/h3-4,7H,5-6,8H2,1-2H3,(H,16,17,18)
InChIKeyGCYXKZXQQUNPLC-UHFFFAOYSA-N
XLogP2.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 174357572) is 2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is COc1cc(-c2nc3c(c(=O)[nH]2)CSCC3)ccc1C.
What is the InChIKey of 2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is GCYXKZXQQUNPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-9-3-4-10(7-13(9)19-2)14-16-12-5-6-20-8-11(12)15(18)17-14/h3-4,7H,5-6,8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 288.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 174357572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).