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N-[2-(2-{[(5Z)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide
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ChemBase ID:
200819
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Molecular Formular:
C24H22N4O4S
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Molecular Mass:
462.52088
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Monoisotopic Mass:
462.1361762
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SMILES and InChIs
SMILES:
N1(C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C1=O)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)N1C(=S)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C1=O
InChI:
InChI=1S/C24H22N4O4S/c1-14(29)25-12-11-18-17-5-3-4-6-20(17)26-21(18)13-19-22(30)27-24(33)28(23(19)31)15-7-9-16(32-2)10-8-15/h3-10,13,26H,11-12H2,1-2H3,(H,25,29)(H,27,30,33)/b19-13-
InChIKey:
NEVSRPHCKIOTQF-UYRXBGFRSA-N
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Cite this record
CBID:200819 http://www.chembase.cn/molecule-200819.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(2-{[(5Z)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide
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IUPAC Traditional name
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N-[2-(2-{[(5Z)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.2089825
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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2.6409652
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LogD (pH = 7.4)
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2.2499392
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Log P
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2.6492758
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Molar Refractivity
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128.8858 cm3
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Polarizability
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50.37139 Å3
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Polar Surface Area
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103.53 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Isomers
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent