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4815-28-5 molecular structure
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2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

ChemBase ID: 13601
Molecular Formular: C9H12N2OS
Molecular Mass: 196.26938
Monoisotopic Mass: 196.06703401
SMILES and InChIs

SMILES:
c1(c(sc2c1CCCC2)N)C(=O)N
Canonical SMILES:
NC(=O)c1c(N)sc2c1CCCC2
InChI:
InChI=1S/C9H12N2OS/c10-8(12)7-5-3-1-2-4-6(5)13-9(7)11/h1-4,11H2,(H2,10,12)
InChIKey:
FFAKFORHXDNYEN-UHFFFAOYSA-N

Cite this record

CBID:13601 http://www.chembase.cn/molecule-13601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
IUPAC Traditional name
2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Synonyms
2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
CAS Number
4815-28-5
MDL Number
MFCD00111277
PubChem SID
160976908
PubChem CID
290223

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.380823  H Acceptors
H Donor LogD (pH = 5.5) 2.1760914 
LogD (pH = 7.4) 2.1760917  Log P 2.1760917 
Molar Refractivity 53.5228 cm3 Polarizability 19.475174 Å3
Polar Surface Area 69.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153 - 155°C expand Show data source
Partition Coefficient
0.729 expand Show data source
Hydrophobicity(logP)
1.77 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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