67206316
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3.4782
8.841
3.5827
5.3147
5.3147
6.1808
6.1808
7.9808
7.0747
9.7128
8.8448
7.0747
7.9808
4.4487
10.5769
4.4487
3.5827
10.573
11.4448
2.6691
11.4371
12.3089
12.3051
2
2.5
7.0675
9.3161
10.1132
7.0675
8.5165
5.3147
10.0349
11.4472
2.5402
11.4347
12.8471
12.8408
1.3834
2.2478
1.5374
1.5671
-1.4571
-1.4571
0.5429
-0.9571
0.0429
0.0637
0.5776
0.0704
0.5671
-1.4917
-0.9779
0.0429
0.5738
-0.9571
0.5429
1.5737
0.0771
0.1362
2.0771
0.5804
1.5804
0.8793
1.7454
1.1975
-0.4061
-0.403
-2.1117
-1.29
-2.0771
1.8817
-0.5429
-0.4703
2.6971
0.2725
1.8925
0.8145
2.3118
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
556
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07B300040000000000000000000000000012000000030608000000000000081D000001E04100000000C0C85D800B0C182C00008AC03A5725400830080250A104888192074D80860B2E09591942108609400E8C9871C89C09E08000040000000201000008000000040000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-(2-phenylacetyl)-3-(2-thienyl)-1H-quinoxalin-2-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-(1-oxo-2-phenylethyl)-3-thiophen-2-yl-1H-quinoxalin-2-one
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-(2-phenylacetyl)-3-thiophen-2-yl-1H-quinoxalin-2-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-(2-phenylethanoyl)-3-thiophen-2-yl-1H-quinoxalin-2-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-(2-phenylacetyl)-3-(2-thienyl)-1H-quinoxalin-2-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H14N2O2S/c23-17(11-13-5-2-1-3-6-13)14-8-9-15-16(12-14)21-19(20(24)22-15)18-7-4-10-25-18/h1-10,12H,11H2,(H,22,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HQSKDVJMJRGHNC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
346.077599
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H14N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
346.40236
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)CC(=O)C2=CC3=C(C=C2)NC(=O)C(=N3)C4=CC=CS4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)CC(=O)C2=CC3=C(C=C2)NC(=O)C(=N3)C4=CC=CS4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
86.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
346.077599
25
0
0
0
0
0
0
0
1
9