2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one

C11H8N4OS — CID 135524437

IUPAC2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one
SMILESCSc1nc2c(nnc3ccccc32)c(=O)[nH]1
InChIInChI=1S/C11H8N4OS/c1-17-11-12-8-6-4-2-3-5-7(6)14-15-9(8)10(16)13-11/h2-5H,1H3,(H,12,13,16)
InChIKeyYRHQFJLQKWMYKJ-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.59
Rot. Bonds1

About 2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one

2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one (PubChem CID 135524437) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one
PubChem CID135524437
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one
SMILESCSc1nc2c(nnc3ccccc32)c(=O)[nH]1
InChIInChI=1S/C11H8N4OS/c1-17-11-12-8-6-4-2-3-5-7(6)14-15-9(8)10(16)13-11/h2-5H,1H3,(H,12,13,16)
InChIKeyYRHQFJLQKWMYKJ-UHFFFAOYSA-N
XLogP1.59
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one?
The IUPAC name of 2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one (CID 135524437) is 2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one?
The canonical SMILES for 2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one is CSc1nc2c(nnc3ccccc32)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one?
The InChIKey is YRHQFJLQKWMYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c1-17-11-12-8-6-4-2-3-5-7(6)14-15-9(8)10(16)13-11/h2-5H,1H3,(H,12,13,16).
What are the key properties of 2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one?
2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one has a molecular weight of 244.28 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3H-pyrimido[5,4-c]cinnolin-4-one is sourced from PubChem (CID 135524437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).