4707735
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2
9.5138
5.5301
7.653
5.5301
8.585
9.9207
12.1874
7.926
9.5138
7.3424
6.3961
6.3961
7.653
7.3424
5.5301
8.926
4.6641
8.6315
6.9852
4.6641
8.9422
7.2958
8.2744
3.7702
3.7702
10.4648
10.4648
2.8641
2.8641
7.9172
8.2278
11.2738
11.2738
7.56
10.2314
11.1693
7.8707
8.1821
9.0456
6.3785
6.8818
3.7773
3.7773
2.3284
7.3702
7.5346
8.7748
8.6104
11.6383
11.7754
10.9094
7.0131
7.1774
10.8207
10.424
9.642
10.5527
11.1045
11.7859
8.46
8.0633
7.2813
-1.9329
-3.7661
-3.9571
-4.7123
-0.9571
1.6497
0.1611
-3.6381
-2.9571
-2.1481
-2.1523
-2.4571
-3.4571
-1.2018
-3.7618
-1.9571
-2.9571
-2.4571
-0.9956
-0.4575
-3.4571
-0.0451
0.493
0.6992
-1.9224
-3.9917
-2.4571
-3.4571
-2.4363
-3.4779
2.394
3.3446
-1.8693
-4.0449
4.0889
1.1117
-5.0394
5.0394
-2.0205
-1.4571
-0.5854
0.9545
-1.3025
-4.6117
-3.79
2.6861
1.9061
3.0525
3.8325
-2.3709
-1.5049
-1.3677
4.3809
3.601
0.919
1.701
1.3043
-4.9746
-5.656
-5.1042
4.8468
5.6287
5.232
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
977
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B380040100000000000000000000000016200000030608000000000005881D000001E0440000001AC2CE1DE06339793081408AC03A572740282F8A965283C0998157ECCE88F263EE4BD1F8739EAECE713DAEBF7B8D8F38E20100110000840004020022000108000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(5-acetyl-4-methyl-thiazol-2-yl)-7-bromo-1-(4-butoxy-3-methoxy-phenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(5-acetyl-4-methyl-2-thiazolyl)-7-bromo-1-(4-butoxy-3-methoxyphenyl)-1H-[1]benzopyrano[2,3-c]pyrrole-3,9-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-butoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
7-bromanyl-1-(4-butoxy-3-methoxy-phenyl)-2-(5-ethanoyl-4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(5-acetyl-4-methyl-thiazol-2-yl)-7-bromo-1-(4-butoxy-3-methoxy-phenyl)-1H-chromeno[2,3-c]pyrrole-3,9-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C28H25BrN2O6S/c1-5-6-11-36-20-9-7-16(12-21(20)35-4)23-22-24(33)18-13-17(29)8-10-19(18)37-25(22)27(34)31(23)28-30-14(2)26(38-28)15(3)32/h7-10,12-13,23H,5-6,11H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HRIZAMYOFWRBCB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
596.06167
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C28H25BrN2O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
597.4769
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCOC1=C(C=C(C=C1)C2C3=C(C(=O)N2C4=NC(=C(S4)C(=O)C)C)OC5=C(C3=O)C=C(C=C5)Br)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCOC1=C(C=C(C=C1)C2C3=C(C(=O)N2C4=NC(=C(S4)C(=O)C)C)OC5=C(C3=O)C=C(C=C5)Br)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
123
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
596.06167
38
1
0
1
0
0
0
0
1
2