56639562
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4.883
8.9392
3.9491
11.0306
9.4561
5.383
11.1462
12.1266
12.6169
11.9396
10.4105
10.1591
10.148
8.7204
7.766
6.997
7.5342
6.0065
5.784
6.5365
3.982
3.7595
4.383
3.2295
2.769
2.2318
2
3.4632
10.5649
12.6958
11.9416
13.0266
13.1225
11.6236
12.4371
10.9033
10.1256
9.9535
9.5474
9.3205
9.528
10.1411
10.7679
7.128
7.9871
6.3916
5.652
2.638
1.7789
1.4083
2.8604
3.6082
4.0661
-0.4394
1.8634
2.6522
-1.162
0.2103
1.7513
-0.1687
0.0284
-0.8432
-1.5788
0.5087
-1.6523
-2.6522
0.8876
0.5892
1.2918
-0.4263
0.9694
-0.0055
-0.7257
-0.0055
0.9694
1.7513
-0.7257
1.2918
-0.4263
0.5892
-1.6979
-0.3844
0.2742
0.6201
-1.3085
-0.4843
-2.1123
-1.9488
0.8849
1.0593
-1.0674
-1.7532
-0.3947
-2.6454
-3.2722
-2.6591
1.8978
-0.8498
-1.3285
2.3099
1.8978
-0.8498
0.7742
-1.8429
-2.3008
-1.553
5
8
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0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
586
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88408E10000240000401002000048000080200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[(2R)-1-ethyl-2-pyrrolidinyl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-keto-10-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C22H25N3O2S/c1-3-25-11-5-7-16(25)13-23-21(26)15-9-10-19-18(12-15)24-22(27)17-8-4-6-14(2)20(17)28-19/h4,6,8-10,12,16H,3,5,7,11,13H2,1-2H3,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
TUAFUWGZCFIOSV-MRXNPFEDSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
395.166748
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H25N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
395.5178
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC=C4C)C(=O)N3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1CCC[C@@H]1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC=C4C)C(=O)N3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
395.166748
28
1
1
0
0
0
0
0
1
4