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2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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ChemBase ID:
26314
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Molecular Formular:
C13H20N2OS
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Molecular Mass:
252.3757
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Monoisotopic Mass:
252.12963427
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SMILES and InChIs
SMILES:
c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)N
Canonical SMILES:
NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
InChI:
InChI=1S/C13H20N2OS/c1-13(2,3)7-4-5-8-9(6-7)17-12(15)10(8)11(14)16/h7H,4-6,15H2,1-3H3,(H2,14,16)
InChIKey:
LBXIAHFWOUNFCV-UHFFFAOYSA-N
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Cite this record
CBID:26314 http://www.chembase.cn/molecule-26314.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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IUPAC Traditional name
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2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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Synonyms
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2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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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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15.372702
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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3.4947455
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LogD (pH = 7.4)
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3.4947457
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Log P
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3.4947457
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Molar Refractivity
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71.6961 cm3
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Polarizability
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26.807505 Å3
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Polar Surface Area
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69.11 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent