7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C19H14N4O4S — CID 135638232

IUPAC7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(O)c(-c2ccc3c(=O)[nH]c(=S)n(Cc4cccnc4)c3n2)c(=O)o1
InChIInChI=1S/C19H14N4O4S/c1-10-7-14(24)15(18(26)27-10)13-5-4-12-16(21-13)23(19(28)22-17(12)25)9-11-3-2-6-20-8-11/h2-8,24H,9H2,1H3,(H,22,25,28)
InChIKeyUEWGTQWYPPTUEM-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.53
Rot. Bonds3

About 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 135638232) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID135638232
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Name7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(O)c(-c2ccc3c(=O)[nH]c(=S)n(Cc4cccnc4)c3n2)c(=O)o1
InChIInChI=1S/C19H14N4O4S/c1-10-7-14(24)15(18(26)27-10)13-5-4-12-16(21-13)23(19(28)22-17(12)25)9-11-3-2-6-20-8-11/h2-8,24H,9H2,1H3,(H,22,25,28)
InChIKeyUEWGTQWYPPTUEM-UHFFFAOYSA-N
XLogP2.53
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 135638232) is 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is Cc1cc(O)c(-c2ccc3c(=O)[nH]c(=S)n(Cc4cccnc4)c3n2)c(=O)o1.
What is the InChIKey of 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is UEWGTQWYPPTUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-10-7-14(24)15(18(26)27-10)13-5-4-12-16(21-13)23(19(28)22-17(12)25)9-11-3-2-6-20-8-11/h2-8,24H,9H2,1H3,(H,22,25,28).
What are the key properties of 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 394.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135638232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).