20885160
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10.9077
6.8516
11.8416
3.6901
6.3346
10.4077
4.6445
5.3802
2.9544
3.4714
2.5169
2
8.0247
9.7842
7.0703
10.0068
8.7937
8.2565
9.2542
12.0312
11.8087
11.4077
13.0217
12.5612
13.7907
13.5589
4.3595
5.1373
5.6652
4.8874
2.6694
3.4472
4.0907
3.5508
6.4703
2.702
2.185
1.4083
1.815
1.9252
2.3319
8.6628
7.8036
9.3991
10.1387
13.1527
12.4163
14.3825
14.0118
-1.4026
0.9002
1.689
-0.8334
-0.753
0.788
-1.1318
-0.4545
-1.5107
0.1424
0.4408
-1.2123
-0.3741
0.0062
-0.0756
-0.9688
0.3285
-1.3896
-1.6889
0.0062
-0.9688
0.788
0.3285
-1.689
-0.3741
-1.3896
-1.6825
-1.5081
0.0961
-0.0782
-2.0614
-1.887
0.1709
0.7573
-1.3579
1.0326
-0.6206
-1.0273
-1.804
0.6259
-0.1509
0.9345
-1.813
-2.2918
1.3466
0.9345
-2.2918
-0.1891
-1.8131
8
8
8
8
8
8
8
8
8
8
8
8
13
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14
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20
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25
17
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26
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
497
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3000400000000000000000000000000000000000306000000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[2-(diethylamino)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[2-(diethylamino)ethyl]-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[2-(diethylamino)ethyl]-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C20H23N3O2S/c1-3-23(4-2)12-11-21-19(24)14-9-10-18-16(13-14)22-20(25)15-7-5-6-8-17(15)26-18/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WBWLSSSPKQWRNT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
369.151098
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C20H23N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
369.48052
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN(CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN(CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2
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
369.151098
26
0
0
0
0
0
0
0
1
4