7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C17H20N2O2S — CID 53299732

IUPAC7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC1Cc2[nH]c(=S)[nH]c(=O)c2C(c2ccc(C(C)C)cc2)O1
InChIInChI=1S/C17H20N2O2S/c1-9(2)11-4-6-12(7-5-11)15-14-13(8-10(3)21-15)18-17(22)19-16(14)20/h4-7,9-10,15H,8H2,1-3H3,(H2,18,19,20,22)
InChIKeyYJENHNDDEBGZTR-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.61
Rot. Bonds2

About 7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 53299732) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID53299732
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC1Cc2[nH]c(=S)[nH]c(=O)c2C(c2ccc(C(C)C)cc2)O1
InChIInChI=1S/C17H20N2O2S/c1-9(2)11-4-6-12(7-5-11)15-14-13(8-10(3)21-15)18-17(22)19-16(14)20/h4-7,9-10,15H,8H2,1-3H3,(H2,18,19,20,22)
InChIKeyYJENHNDDEBGZTR-UHFFFAOYSA-N
XLogP3.61
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 53299732) is 7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CC1Cc2[nH]c(=S)[nH]c(=O)c2C(c2ccc(C(C)C)cc2)O1.
What is the InChIKey of 7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is YJENHNDDEBGZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-9(2)11-4-6-12(7-5-11)15-14-13(8-10(3)21-15)18-17(22)19-16(14)20/h4-7,9-10,15H,8H2,1-3H3,(H2,18,19,20,22).
What are the key properties of 7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 316.43 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(4-propan-2-ylphenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 53299732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).