53383496
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7.673
4.2088
4.1043
5.9409
4.9718
4.1671
5.9409
5.9409
6.8069
5.0749
6.8069
6.8069
5.0749
6.8069
4
3.5
5.0749
7.7009
7.7009
3.5
2.5
4.2088
8.6069
8.6069
2.5
2
3.2953
7.673
2.6262
3.1262
6.4778
7.4175
7.019
6.1963
6.5949
5.4333
7.6937
7.6937
3.81
2.19
9.1427
9.1427
2.19
1.38
3.1664
7.053
7.673
8.293
2.0096
2.874
-2.6012
0.3988
3.3933
0.3988
-2.0899
-0.6961
2.3988
-0.6012
-1.1012
-1.1012
0.8988
-2.1012
0.8988
1.8988
-2.2991
-1.4331
1.8988
0.3641
2.4334
-3.1652
-1.4331
2.3988
0.878
1.9196
-3.1652
-2.2991
1.992
-3.6012
2.7352
3.6012
-0.2912
-1.2089
-0.5186
-1.9936
-2.6838
-2.504
-0.2558
3.0534
-3.7021
-0.8962
0.5659
2.2317
-3.7021
-2.2991
1.3856
-3.6012
-4.2212
-3.6012
2.6704
4.1676
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
659
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB00040000000000000000000000000016240000030608000000000005881FC00001E0410000000082CE5D706B3D4B7C99448A801AF72F40482882DA532B00999213E7CD88C6EBEECBD9B963928EEF613C8E9A79848000000000000000000200000000000000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3-(2-furyl)quinoxalin-2-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-3-(2-furanyl)-2-quinoxalinone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(furan-2-yl)quinoxalin-2-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3-(furan-2-yl)quinoxalin-2-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-3-(2-furyl)quinoxalin-2-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H20N4O2S/c1-30-14-12-19(22-25-15-7-2-3-8-16(15)26-22)27-18-10-5-4-9-17(18)24-21(23(27)28)20-11-6-13-29-20/h2-11,13,19H,12,14H2,1H3,(H,25,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
IFBBTGBLNIVZHU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
416.130697
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H20N4O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
416.4955
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CSCCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CSCCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
99.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
416.130697
30
1
0
1
0
0
0
0
1
1