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109164-47-8 molecular structure
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3-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid

ChemBase ID: 230985
Molecular Formular: C13H14N2O3S
Molecular Mass: 278.32686
Monoisotopic Mass: 278.07251332
SMILES and InChIs

SMILES:
c12c(c(=O)[nH]c(n1)CCC(=O)O)c1c(s2)CCCC1
Canonical SMILES:
OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChI:
InChI=1S/C13H14N2O3S/c16-10(17)6-5-9-14-12(18)11-7-3-1-2-4-8(7)19-13(11)15-9/h1-6H2,(H,16,17)(H,14,15,18)
InChIKey:
ZUYIZUTYDFCUMM-UHFFFAOYSA-N

Cite this record

CBID:230985 http://www.chembase.cn/molecule-230985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid
IUPAC Traditional name
3-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid
Synonyms
3-(4-Oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-yl)-propionic acid
CAS Number
109164-47-8
MDL Number
MFCD00432638
PubChem SID
164286895
PubChem CID
721688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04511 external link Add to cart Please log in.
Data Source Data ID
PubChem 721688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0961328  H Acceptors
H Donor LogD (pH = 5.5) 0.6645391 
LogD (pH = 7.4) -1.000816  Log P 1.8061486 
Molar Refractivity 71.9692 cm3 Polarizability 26.296495 Å3
Polar Surface Area 78.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
140 - 142°C expand Show data source
Hydrophobicity(logP)
1.86 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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