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

• ChemBase ID: 200520
• Molecular Formular: C24H22N4O4S
• Molecular Mass: 462.52088
• Monoisotopic Mass: 462.1361762
• SMILES: N1(C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C1=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C1=O
• InChI: InChI=1S/C24H22N4O4S/c1-14(29)25-12-11-16-15-7-3-4-8-18(15)26-19(16)13-17-22(30)27-24(33)28(23(17)31)20-9-5-6-10-21(20)32-2/h3-10,13,26H,11-12H2,1-2H3,(H,25,29)(H,27,30,33)/b17-13-
• InChIKey: LEQRXCGNCFCYJS-LGMDPLHJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256430
• PubChem CID: 5573229

CALCULATED PROPERTIES

• Acid pKa: 7.200273
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6407988
• LogD (pH = 7.4): 2.2447743
• Log P: 2.6492758
• Molar Refractivity: 128.8858 cm^3
• Polarizability: 50.37395 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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