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433245-13-7 molecular structure
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2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

ChemBase ID: 311797
Molecular Formular: C15H17NO2S
Molecular Mass: 275.36598
Monoisotopic Mass: 275.09799979
SMILES and InChIs

SMILES:
c1(c(c2c(s1)CCCC2)C(=O)O)n1c(ccc1C)C
Canonical SMILES:
OC(=O)c1c2CCCCc2sc1n1c(C)ccc1C
InChI:
InChI=1S/C15H17NO2S/c1-9-7-8-10(2)16(9)14-13(15(17)18)11-5-3-4-6-12(11)19-14/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKey:
SJKZSURXGGPPSD-UHFFFAOYSA-N

Cite this record

CBID:311797 http://www.chembase.cn/molecule-311797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
IUPAC Traditional name
2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Synonyms
2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CAS Number
433245-13-7
MDL Number
MFCD03145182

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) 2.5259054  LogD (pH = 7.4) 1.1456627 
Log P 4.5226016  Molar Refractivity 87.052 cm3
Polarizability 28.652597 Å3 Polar Surface Area 42.23 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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