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38201-61-5 molecular structure
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4-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

ChemBase ID: 230126
Molecular Formular: C11H12N2OS2
Molecular Mass: 252.35578
Monoisotopic Mass: 252.03910501
SMILES and InChIs

SMILES:
c12c(nc(n(c1=O)C)S)sc1c2CCCC1
Canonical SMILES:
Cn1c(S)nc2c(c1=O)c1CCCCc1s2
InChI:
InChI=1S/C11H12N2OS2/c1-13-10(14)8-6-4-2-3-5-7(6)16-9(8)12-11(13)15/h2-5H2,1H3,(H,12,15)
InChIKey:
PFSZMGIUBHSQKS-UHFFFAOYSA-N

Cite this record

CBID:230126 http://www.chembase.cn/molecule-230126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
IUPAC Traditional name
4-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
Synonyms
2-Mercapto-3-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
CAS Number
38201-61-5
MDL Number
MFCD00128348
PubChem SID
164286036
PubChem CID
736192

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03162 external link Add to cart Please log in.
Data Source Data ID
PubChem 736192 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3826075  H Acceptors
H Donor LogD (pH = 5.5) 3.4669771 
LogD (pH = 7.4) 2.7014873  Log P 3.5151596 
Molar Refractivity 69.2409 cm3 Polarizability 25.10158 Å3
Polar Surface Area 32.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
304 - 306°C expand Show data source
Hydrophobicity(logP)
2.713 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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