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

• ChemBase ID: 201266
• 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)c1c(cc(cc1)C)C
• Canonical SMILES: CCC(=O)NCCc1c(/C=C\2/C(=O)NC(=S)N(C2=O)c2ccc(cc2C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N4O3S/c1-4-23(31)27-12-11-18-17-7-5-6-8-20(17)28-21(18)14-19-24(32)29-26(34)30(25(19)33)22-10-9-15(2)13-16(22)3/h5-10,13-14,28H,4,11-12H2,1-3H3,(H,27,31)(H,29,32,34)/b19-14-
• InChIKey: YQSNOISSIMPZFK-RGEXLXHISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257176
• PubChem CID: 5573491

CALCULATED PROPERTIES

• Acid pKa: 7.20825
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.526
• LogD (pH = 7.4): 4.1345553
• Log P: 4.5343256
• Molar Refractivity: 137.1319 cm^3
• Polarizability: 53.236607 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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