1,6-diamino-2-oxo-4-(thiophen-2-yl)-1,2-dihydropyridine-3,5-dicarbonitrile

• ChemBase ID: 85477
• Molecular Formular: C11H7N5OS
• Molecular Mass: 257.27118
• Monoisotopic Mass: 257.03713087
• SMILES: n1(c(c(c(c(c1=O)C#N)c1cccs1)C#N)N)N
• Canonical SMILES: N#Cc1c(c2cccs2)c(C#N)c(=O)n(c1N)N
• InChI: InChI=1S/C11H7N5OS/c12-4-6-9(8-2-1-3-18-8)7(5-13)11(17)16(15)10(6)14/h1-3H,14-15H2
• InChIKey: STROIAHFBHCMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diamino-2-oxo-4-(thiophen-2-yl)-1,2-dihydropyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 1,2-diamino-6-oxo-4-(thiophen-2-yl)pyridine-3,5-dicarbonitrile
• Synonyms: 1,6-diamino-2-oxo-4-(2-thienyl)-1,2-dihydropyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD00176146
• PubChem SID: 162072593
• PubChem CID: 2795399

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11946835
• LogD (pH = 7.4): 0.119494505
• Log P: 0.11949484
• Molar Refractivity: 76.7644 cm^3
• Polarizability: 24.273487 Å^3
• Polar Surface Area: 119.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true