1962435
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4.5274
8.0321
5.3923
9.9867
6.7328
6.3518
9.6201
4.0274
3.3424
2.3219
2
2.7029
3.7183
5.0274
5.3364
5.7123
7.0547
7.3991
10.2308
8.378
10.9028
8.3374
10.5974
10.5361
9.2535
9.3148
11.8801
11.2694
12.5521
12.2468
3.116
3.8724
1.7081
2.3034
1.6208
1.4518
2.9426
2.1806
6.872
7.6291
9.8142
8.5046
8.985
8.2515
8.3134
7.7231
11.1265
10.7255
9.9458
9.1222
8.6475
9.3847
9.2035
12.0694
11.0801
13.1581
12.6634
-0.3947
-1.3072
-3.6657
-0.8839
-2.5095
-0.7502
0.8089
-1.9335
-2.7182
-2.5095
-1.5189
-0.7502
-0.9825
-1.9335
-0.9825
-2.7182
-1.5189
-3.2553
2.7134
-3.0511
1.9729
-0.355
1.0206
3.6657
2.5018
-0.1433
2.1846
0.2801
1.444
0.4917
-3.2955
-3.04
-2.5974
-3.1293
-1.0284
-1.8086
-0.1784
-0.4163
-3.5818
-3.831
3.1726
-3.6581
-2.9246
-2.4442
0.2646
-0.2711
3.4764
4.2561
3.855
3.1077
2.3705
1.8958
1.2681
2.7749
-0.3103
1.5752
0.0326
8
8
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1
1
5
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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
683
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
00000371E07B300060000000000000000000000000012000000030608000000000004801C000001E04100000000D08C5D804B3C183C00008AC0225527400831081650A100988110864C808203AE0DD91842188609600E8C9471888C08E800000000002000000000000000C0000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-isopropylphenyl)acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)thio]-N-(2-propan-2-ylphenyl)acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(3-ethyl-4-oxidanylidene-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(3-ethyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)thio]-N-o-cumenyl-acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H27N3O2S2/c1-4-26-22(28)20-16-10-6-8-12-18(16)30-21(20)25-23(26)29-13-19(27)24-17-11-7-5-9-15(17)14(2)3/h5,7,9,11,14H,4,6,8,10,12-13H2,1-3H3,(H,24,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DLPSMCIJJJQFSP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
441.154469
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H27N3O2S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
441.60938
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC=C3C(C)C)SC4=C2CCCC4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=CC=C3C(C)C)SC4=C2CCCC4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
115
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
441.154469
30
0
0
0
0
0
0
0
1
3