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164280700 molecular structure
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-hydroxyphenyl)pentanamide

ChemBase ID: 224790
Molecular Formular: C16H21N3O3S
Molecular Mass: 335.42124
Monoisotopic Mass: 335.13036255
SMILES and InChIs

SMILES:
C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1c(O)cccc1
Canonical SMILES:
O=C(Nc1ccccc1O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C16H21N3O3S/c20-12-6-2-1-5-10(12)17-14(21)8-4-3-7-13-15-11(9-23-13)18-16(22)19-15/h1-2,5-6,11,13,15,20H,3-4,7-9H2,(H,17,21)(H2,18,19,22)/t11-,13-,15-/m0/s1
InChIKey:
TVZJJWGVJKFQSV-WHOFXGATSA-N

Cite this record

CBID:224790 http://www.chembase.cn/molecule-224790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-hydroxyphenyl)pentanamide
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-hydroxyphenyl)pentanamide
PubChem SID
164280700
PubChem CID
52905318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.787857  H Acceptors
H Donor LogD (pH = 5.5) 1.4499379 
LogD (pH = 7.4) 1.4328506  Log P 1.4501603 
Molar Refractivity 90.3091 cm3 Polarizability 34.530815 Å3
Polar Surface Area 90.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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