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307341-55-5 molecular structure
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2-benzamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

ChemBase ID: 311146
Molecular Formular: C15H13NO3S
Molecular Mass: 287.33362
Monoisotopic Mass: 287.06161428
SMILES and InChIs

SMILES:
c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)Nc1sc2c(c1C(=O)O)CCC2
InChI:
InChI=1S/C15H13NO3S/c17-13(9-5-2-1-3-6-9)16-14-12(15(18)19)10-7-4-8-11(10)20-14/h1-3,5-6H,4,7-8H2,(H,16,17)(H,18,19)
InChIKey:
JEEWRTJYBDZVBA-UHFFFAOYSA-N

Cite this record

CBID:311146 http://www.chembase.cn/molecule-311146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
IUPAC Traditional name
2-benzamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
Synonyms
2-(benzoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CAS Number
307341-55-5
MDL Number
MFCD01121930

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) 2.704057  LogD (pH = 7.4) 1.1725438 
Log P 4.459276  Molar Refractivity 77.9327 cm3
Polarizability 28.61382 Å3 Polar Surface Area 66.4 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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