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865658-72-6 | 3,7,7-trimethyl-4-(thiophen-2-yl)-2H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]quinolin-5-one
CAS No: 865658-72-6 Catalog No: AG00IY2V MDL No:MFCD03787096
Product Description
Catalog Number:
AG00IY2V
Chemical Name:
3,7,7-trimethyl-4-(thiophen-2-yl)-2H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]quinolin-5-one
CAS Number:
865658-72-6
Molecular Formula:
C17H19N3OS
Molecular Weight:
313.4173
MDL Number:
MFCD03787096
IUPAC Name:
3,7,7-trimethyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
InChI:
InChI=1S/C17H19N3OS/c1-9-13-15(12-5-4-6-22-12)14-10(18-16(13)20-19-9)7-17(2,3)8-11(14)21/h4-6,15H,7-8H2,1-3H3,(H2,18,19,20)
InChI Key:
FCMYFDMCVMPKBP-UHFFFAOYSA-N
SMILES:
O=C1CC(C)(C)CC2=C1C(c1cccs1)c1c(N2)n[nH]c1C
Properties
Complexity:
530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.125g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
313.419g/mol
Monoisotopic Mass:
313.125g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
86A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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