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438194-93-5 molecular structure
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2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carboxamide

ChemBase ID: 26533
Molecular Formular: C13H14N2OS
Molecular Mass: 246.32806
Monoisotopic Mass: 246.08268408
SMILES and InChIs

SMILES:
c1(c(sc(c1c1ccc(cc1)C)C)N)C(=O)N
Canonical SMILES:
Cc1ccc(cc1)c1c(C)sc(c1C(=O)N)N
InChI:
InChI=1S/C13H14N2OS/c1-7-3-5-9(6-4-7)10-8(2)17-13(15)11(10)12(14)16/h3-6H,15H2,1-2H3,(H2,14,16)
InChIKey:
CIWIUBJZKACEOO-UHFFFAOYSA-N

Cite this record

CBID:26533 http://www.chembase.cn/molecule-26533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carboxamide
IUPAC Traditional name
2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carboxamide
Synonyms
2-Amino-5-methyl-4-(4-methylphenyl)thiophene-3-carboxamide
CAS Number
438194-93-5
MDL Number
MFCD02612111
PubChem SID
160989840
PubChem CID
3714164

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3714164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.671927  H Acceptors
H Donor LogD (pH = 5.5) 3.3979056 
LogD (pH = 7.4) 3.3979056  Log P 3.3979056 
Molar Refractivity 71.3362 cm3 Polarizability 27.424517 Å3
Polar Surface Area 69.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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