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155412-95-6 molecular structure
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1-amino-6H,7H,8H,9H-thieno[2,3-c]isoquinoline-2-carboxamide

ChemBase ID: 312124
Molecular Formular: C12H13N3OS
Molecular Mass: 247.31612
Monoisotopic Mass: 247.07793305
SMILES and InChIs

SMILES:
c1(c(c2c(s1)ncc1c2CCCC1)N)C(=O)N
Canonical SMILES:
NC(=O)c1sc2c(c1N)c1CCCCc1cn2
InChI:
InChI=1S/C12H13N3OS/c13-9-8-7-4-2-1-3-6(7)5-15-12(8)17-10(9)11(14)16/h5H,1-4,13H2,(H2,14,16)
InChIKey:
RGOMRMKWFDTOQV-UHFFFAOYSA-N

Cite this record

CBID:312124 http://www.chembase.cn/molecule-312124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-6H,7H,8H,9H-thieno[2,3-c]isoquinoline-2-carboxamide
IUPAC Traditional name
1-amino-6H,7H,8H,9H-thieno[2,3-c]isoquinoline-2-carboxamide
Synonyms
1-amino-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CAS Number
155412-95-6
MDL Number
MFCD06634809

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2554488  LogD (pH = 7.4) 2.255468 
Log P 2.2554681  Molar Refractivity 68.2389 cm3
Polarizability 25.40196 Å3 Polar Surface Area 82.0 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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