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10.8435
6.7874
11.7775
3.6981
6.2705
10.3436
5.316
4.9965
4.5136
3.9965
2.7505
2
7.0061
7.9606
8.7296
8.1923
9.7201
9.9426
9.19
11.967
11.7445
11.3436
12.9576
12.4971
13.7266
13.4948
5.4198
5.6015
4.9248
4.1039
4.9335
4.0545
3.3887
2.2662
3.0476
6.4061
2.4097
1.5347
1.5903
8.5986
7.7395
9.335
10.0746
13.0885
12.3521
14.3183
13.9476
-1.4026
0.9002
1.689
-0.4725
-0.753
0.788
-0.4545
0.4931
-1.0512
0.482
-0.792
-0.1312
-0.0756
-0.3741
0.3285
-1.3896
0.0062
-0.9688
-1.6889
0.0062
-0.9688
0.788
0.3285
-1.689
-0.3741
-1.3896
-1.0658
0.6287
1.1089
-1.5166
-1.5074
1.0992
0.6041
-1.1791
-1.3362
-1.3579
0.3341
0.2785
-0.5965
0.9345
-1.813
-2.2918
1.3466
0.9345
-2.2918
-0.1891
-1.8131
3
8
8
8
8
8
8
8
8
8
8
8
8
7
14
14
15
16
17
18
20
20
21
23
24
25
5
15
16
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19
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26
26
0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
543
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(1-ethylpyrrolidin-3-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(1-ethyl-3-pyrrolidinyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(1-ethylpyrrolidin-3-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(1-ethylpyrrolidin-3-yl)-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(1-ethylpyrrolidin-3-yl)-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H21N3O2S/c1-2-23-10-9-14(12-23)21-19(24)13-7-8-18-16(11-13)22-20(25)15-5-3-4-6-17(15)26-18/h3-8,11,14H,2,9-10,12H2,1H3,(H,21,24)(H,22,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LPECGKQKUJFUTQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
367.135448
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H21N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
367.46464
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
367.135448
26
1
0
1
0
0
0
0
1
4