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Home Other Building Blocks 3-(4-methylbenzoyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-amine

3-(4-methylbenzoyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-amine

CAS No.:
436093-45-7
Catalog Number:
AG01A6PG
Molecular Formula:
C17H19NOS
Molecular Weight:
285.4039
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Product Description
Catalog Number:
AG01A6PG
Chemical Name:
3-(4-methylbenzoyl)-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-amine
CAS Number:
436093-45-7
Molecular Formula:
C17H19NOS
Molecular Weight:
285.4039
MDL Number:
MFCD03283304
IUPAC Name:
(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(4-methylphenyl)methanone
InChI:
InChI=1S/C17H19NOS/c1-11-7-9-12(10-8-11)16(19)15-13-5-3-2-4-6-14(13)20-17(15)18/h7-10H,2-6,18H2,1H3
InChI Key:
WBPZOTMZNUAFSJ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)C(=O)c1c(N)sc2c1CCCCC2
Properties
Complexity:
351  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.119g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
285.405g/mol
Monoisotopic Mass:
285.119g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
71.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3  
Literature
Title Journal
The synthesis and biological evaluation of 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophenes as allosteric modulators of the A1 adenosine receptor. Bioorganic & medicinal chemistry letters 20110615
Properties