6267640
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9.3098
7.5777
5.8457
3.4013
2
5.3457
8.4437
7.5777
5.0366
5.8457
6.3457
6.6547
4.7579
5.8457
4.0856
6.7117
6.9334
7.5777
9.3098
6.7117
8.4437
5.1646
3.7634
10.1758
3.3424
3.8777
7.928
6.5267
7.5777
4.5768
3.1756
3.5823
2.3914
2.9266
11.0418
8.5158
7.1145
2.1835
8.109
6.7117
8.4437
2.9945
6.7117
8.4437
7.5777
2.8135
3.2202
7.2443
5.3087
9.7083
8.9112
5.7812
3.5112
9.7773
10.5743
3.4714
4.3384
8.1802
5.9101
4.829
2.559
1.9306
2.7977
11.3518
11.5788
10.7318
9.1324
6.8623
1.5938
8.4734
6.1748
8.9807
6.1748
8.9807
7.5777
2.2995
2.3828
3.7866
3.4724
2.6538
-3.7055
-0.7055
-3.7055
4.983
3.9649
0.8333
-2.2055
-3.7055
-0.1177
-0.7055
0.8333
-0.1177
1.6424
-1.7055
-0.4267
-2.2055
1.6424
-1.7055
-1.7055
-3.2055
-3.2055
2.5559
1.5378
-2.2055
0.2424
-1.4049
1.5378
2.5559
-4.7055
3.3649
2.3468
3.2604
-0.0666
-1.7139
-1.7055
2.3468
3.3649
-1.0448
3.2604
-5.2055
-5.2055
4.0694
-6.2055
-6.2055
-6.7055
5.792
6.7055
-0.3093
-2.0155
-1.2306
-1.2306
2.6207
0.9714
-2.6805
-2.6805
0.8488
-1.8198
0.9714
2.6207
3.9313
2.282
0.3482
-2.3204
-2.2424
-1.3955
-1.1686
2.282
3.9313
-1.2364
3.762
-4.8955
-4.8955
-6.5155
-6.5155
-7.3255
6.1387
5.346
6.4533
7.2719
6.9577
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1150
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07F38004000000000000000000000000001600000003C60C182000000000001D400001E04000000000C08E19E0633C8930C1400AC0325F25C00828020250228089821386CD88826FAC8F5998631086CC703C8E9A798D9E39E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[3-[(E)-(4,6-dioxo-1-phenyl-3-propyl-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-2,5-diphenyl-pyrrol-1-yl]benzoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[3-[(E)-(4,6-dioxo-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenyl-1-pyrrolyl]benzoic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[3-[(E)-(4,6-dioxo-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[3-[(E)-[4,6-bis(oxidanylidene)-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenyl-pyrrol-1-yl]benzoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[3-[(E)-(4,6-diketo-1-phenyl-3-propyl-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-2,5-diphenyl-pyrrol-1-yl]benzoic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C39H33N3O4S/c1-3-24-40-36(43)33(37(44)42(39(40)47)31-18-12-7-13-19-31)25-30-26-34(27-14-8-5-9-15-27)41(35(30)28-16-10-6-11-17-28)32-22-20-29(21-23-32)38(45)46-4-2/h5-23,25-26H,3-4,24H2,1-2H3/b33-25+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
MCDDFRUKIUIAQO-INKHBPHZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
8.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
639.219178
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C39H33N3O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
639.76202
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCN1C(=O)C(=CC2=C(N(C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)C(=O)OCC)C5=CC=CC=C5)C(=O)N(C1=S)C6=CC=CC=C6
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCN1C(=O)/C(=C\C2=C(N(C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)C(=O)OCC)C5=CC=CC=C5)/C(=O)N(C1=S)C6=CC=CC=C6
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
104
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
639.219178
47
0
0
0
1
1
0
0
1
1