10-methyl-13-(prop-2-en-1-yl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 190008
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: C1(=S)N2C(C(=O)N1CC=C)Cc1c([nH]c3c1cccc3)C2C
• Canonical SMILES: C=CCN1C(=S)N2C(C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N3OS/c1-3-8-19-16(21)14-9-12-11-6-4-5-7-13(11)18-15(12)10(2)20(14)17(19)22/h3-7,10,14,18H,1,8-9H2,2H3
• InChIKey: NUGOGAUJLINRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-13-(prop-2-en-1-yl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC Traditional name: 10-methyl-13-(prop-2-en-1-yl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

Database IDs

• PubChem SID: 164245918
• PubChem CID: 2968301

CALCULATED PROPERTIES

• Acid pKa: 14.935731
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0299072
• LogD (pH = 7.4): 3.0299072
• Log P: 3.0299072
• Molar Refractivity: 91.0434 cm^3
• Polarizability: 36.220512 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds