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164256729 molecular structure
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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

ChemBase ID: 200819
Molecular Formular: C24H22N4O4S
Molecular Mass: 462.52088
Monoisotopic Mass: 462.1361762
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

Cite this record

CBID:200819 http://www.chembase.cn/molecule-200819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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]acetamide
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]acetamide
PubChem SID
164256729
PubChem CID
5581979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5581979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2089825  H Acceptors
H Donor LogD (pH = 5.5) 2.6409652 
LogD (pH = 7.4) 2.2499392  Log P 2.6492758 
Molar Refractivity 128.8858 cm3 Polarizability 50.37139 Å3
Polar Surface Area 103.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Isomers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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