8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione

C15H15N3O3S — CID 12689900

IUPAC8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCOc1ccc2c(SC)c3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C15H15N3O3S/c1-17-13-11(14(19)18(2)15(17)20)12(22-4)9-6-5-8(21-3)7-10(9)16-13/h5-7H,1-4H3
InChIKeyXDMCNQLZAQXYRA-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.52
Rot. Bonds2

About 8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione

8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 12689900) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione
PubChem CID12689900
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCOc1ccc2c(SC)c3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C15H15N3O3S/c1-17-13-11(14(19)18(2)15(17)20)12(22-4)9-6-5-8(21-3)7-10(9)16-13/h5-7H,1-4H3
InChIKeyXDMCNQLZAQXYRA-UHFFFAOYSA-N
XLogP1.52
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione (CID 12689900) is 8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione is COc1ccc2c(SC)c3c(=O)n(C)c(=O)n(C)c3nc2c1.
What is the InChIKey of 8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is XDMCNQLZAQXYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-17-13-11(14(19)18(2)15(17)20)12(22-4)9-6-5-8(21-3)7-10(9)16-13/h5-7H,1-4H3.
What are the key properties of 8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione?
8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 317.37 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 12689900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).