N-[2-(2-{[(5Z)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 201465
• Molecular Formular: C25H24N4O4S
• Molecular Mass: 476.54746
• Monoisotopic Mass: 476.15182627
• SMILES: N1(C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)CC)cccc3)/C1=O)c1ccc(cc1)OC
• Canonical SMILES: CCC(=O)NCCc1c(/C=C\2/C(=O)NC(=S)N(C2=O)c2ccc(cc2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O4S/c1-3-22(30)26-13-12-18-17-6-4-5-7-20(17)27-21(18)14-19-23(31)28-25(34)29(24(19)32)15-8-10-16(33-2)11-9-15/h4-11,14,27H,3,12-13H2,1-2H3,(H,26,30)(H,28,31,34)/b19-14-
• InChIKey: GRMAYKPMORYUAO-RGEXLXHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-{[(5Z)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: N-[2-(2-{[(5Z)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164257375
• PubChem CID: 5573596

CALCULATED PROPERTIES

• Acid pKa: 7.2089825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.341501
• LogD (pH = 7.4): 2.950475
• Log P: 3.3498116
• Molar Refractivity: 133.5127 cm^3
• Polarizability: 52.21387 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds