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Home Carboxys Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(1H-pyrrol-1-yl)-

Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(1H-pyrrol-1-yl)-

CAS No.:
26176-21-6
Catalog Number:
AG002S0K
Molecular Formula:
C13H13NO2S
Molecular Weight:
247.3128
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Product Description
Catalog Number:
AG002S0K
Chemical Name:
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(1H-pyrrol-1-yl)-
CAS Number:
26176-21-6
Molecular Formula:
C13H13NO2S
Molecular Weight:
247.3128
MDL Number:
MFCD00297443
IUPAC Name:
2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
InChI:
InChI=1S/C13H13NO2S/c15-13(16)11-9-5-1-2-6-10(9)17-12(11)14-7-3-4-8-14/h3-4,7-8H,1-2,5-6H2,(H,15,16)
InChI Key:
PQZRKVPZZLXACN-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(sc2c1CCCC2)n1cccc1
Properties
Complexity:
304  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.067g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
247.312g/mol
Monoisotopic Mass:
247.067g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
70.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties