8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one

C17H12N4OS — CID 134914738

IUPAC8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one
SMILESCc1ccc2c(c1)nnc1c(=O)n(-c3ccccc3)c(=S)[nH]c12
InChIInChI=1S/C17H12N4OS/c1-10-7-8-12-13(9-10)19-20-15-14(12)18-17(23)21(16(15)22)11-5-3-2-4-6-11/h2-9H,1H3,(H,18,23)
InChIKeyBMQFVAMZGMJZDU-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.30
Rot. Bonds1

About 8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one

8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one (PubChem CID 134914738) has the molecular formula C17H12N4OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one.

Molecular Properties

Compound Name8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one
PubChem CID134914738
Molecular FormulaC17H12N4OS
Molecular Weight320.38 g/mol
Exact Mass320.07
IUPAC Name8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one
SMILESCc1ccc2c(c1)nnc1c(=O)n(-c3ccccc3)c(=S)[nH]c12
InChIInChI=1S/C17H12N4OS/c1-10-7-8-12-13(9-10)19-20-15-14(12)18-17(23)21(16(15)22)11-5-3-2-4-6-11/h2-9H,1H3,(H,18,23)
InChIKeyBMQFVAMZGMJZDU-UHFFFAOYSA-N
XLogP3.30
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;7-methyl-2-phenyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 54513102
7-methyl-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 155814381
5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione
CID 15475068
5-(3-methylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135527717
3-(4-methylphenyl)-6-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazolin-6-yl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15133897
N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15994607
13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 101005680
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
CID 786570
methane;3-methylbenzo[c]cinnoline
CID 157102255
3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 2731104
6-methyl-3-phenyl-1,2,3-benzotriazin-4-one
CID 132525992

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one?
The IUPAC name of 8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one (CID 134914738) is 8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one.
What is the SMILES notation for 8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one?
The canonical SMILES for 8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one is Cc1ccc2c(c1)nnc1c(=O)n(-c3ccccc3)c(=S)[nH]c12.
What is the InChIKey of 8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one?
The InChIKey is BMQFVAMZGMJZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS/c1-10-7-8-12-13(9-10)19-20-15-14(12)18-17(23)21(16(15)22)11-5-3-2-4-6-11/h2-9H,1H3,(H,18,23).
What are the key properties of 8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one?
8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one has a molecular weight of 320.38 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-phenyl-2-sulfanylidene-1H-pyrimido[5,4-c]cinnolin-4-one is sourced from PubChem (CID 134914738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).