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

• ChemBase ID: 200239
• Molecular Formular: C26H26N4O3S
• Molecular Mass: 474.57464
• Monoisotopic Mass: 474.17256171
• SMILES: N1(C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)CC)cccc3)/C1=O)CCc1ccccc1
• Canonical SMILES: CCC(=O)NCCc1c(/C=C\2/C(=O)NC(=S)N(C2=O)CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N4O3S/c1-2-23(31)27-14-12-19-18-10-6-7-11-21(18)28-22(19)16-20-24(32)29-26(34)30(25(20)33)15-13-17-8-4-3-5-9-17/h3-11,16,28H,2,12-15H2,1H3,(H,27,31)(H,29,32,34)/b20-16-
• InChIKey: BNOWOAZFMFGBNH-SILNSSARSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256149
• PubChem CID: 5557927

CALCULATED PROPERTIES

• Acid pKa: 7.690036
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8598957
• LogD (pH = 7.4): 3.685404
• Log P: 3.8626587
• Molar Refractivity: 136.6395 cm^3
• Polarizability: 53.403454 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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