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353781-69-8 molecular structure
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methyl 2-(3-bromobenzamido)-4,5-dimethylthiophene-3-carboxylate

ChemBase ID: 310829
Molecular Formular: C15H14BrNO3S
Molecular Mass: 368.24556
Monoisotopic Mass: 366.98777631
SMILES and InChIs

SMILES:
c1(c(c(c(s1)C)C)C(=O)OC)NC(=O)c1cc(Br)ccc1
Canonical SMILES:
COC(=O)c1c(NC(=O)c2cccc(c2)Br)sc(c1C)C
InChI:
InChI=1S/C15H14BrNO3S/c1-8-9(2)21-14(12(8)15(19)20-3)17-13(18)10-5-4-6-11(16)7-10/h4-7H,1-3H3,(H,17,18)
InChIKey:
MWRBBNDLMWKYOF-UHFFFAOYSA-N

Cite this record

CBID:310829 http://www.chembase.cn/molecule-310829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-bromobenzamido)-4,5-dimethylthiophene-3-carboxylate
IUPAC Traditional name
methyl 2-(3-bromobenzamido)-4,5-dimethylthiophene-3-carboxylate
Synonyms
methyl 2-[(3-bromobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CAS Number
353781-69-8
MDL Number
MFCD01243541

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.59308  LogD (pH = 7.4) 5.593055 
Log P 5.5930805  Molar Refractivity 87.6028 cm3
Polarizability 32.448494 Å3 Polar Surface Area 55.4 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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