2814266
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
16
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
5
5
5
6
6
6
6
7
7
8
8
8
9
9
9
10
10
10
11
11
12
12
13
13
14
14
16
17
17
18
18
19
20
21
22
23
23
24
24
25
22
25
15
16
21
16
20
18
21
42
7
8
9
10
11
12
26
33
34
30
31
32
27
28
29
13
35
14
36
15
37
15
38
17
19
39
19
20
40
41
22
23
24
43
25
44
45
1
1
1
1
2
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
2
1
1
1
2
1
1
2
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
3.4782
7.9128
5.3147
7.0468
4.4487
7.9128
7.9128
7.9128
8.9128
6.9128
7.0468
8.7788
7.0468
8.7788
7.9128
7.0468
6.1808
5.3147
5.3147
6.1808
4.4487
3.5827
2.6691
2
2.5
8.5328
6.9128
6.2928
6.9128
8.9128
9.5328
8.9128
7.9128
7.2928
6.5098
9.3158
6.5098
9.3158
6.1808
4.7778
6.1808
3.9118
2.5402
1.3834
2.2478
-4.6433
-0.1488
-3.6488
-1.6488
-2.1488
3.8512
2.8512
4.8512
3.8512
3.8512
2.3512
2.3512
1.3512
1.3512
0.8512
-0.6488
-0.1488
-1.6488
-0.6488
-2.1488
-3.1488
-3.6488
-3.242
-3.9852
-4.8512
4.8512
4.4712
3.8512
3.2312
3.2312
3.8512
4.4712
5.4712
4.8512
2.6612
2.6612
1.0412
1.0412
0.4712
-0.3388
-2.7688
-1.8388
-2.6356
-3.9204
-5.4176
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
7
7
11
12
13
14
16
17
18
18
22
23
24
22
25
16
20
11
12
13
14
15
15
17
19
19
20
23
24
25
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
444
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B30004000000000000000000000000001200000003C400000000000000001F000001E04100000000E0CC5DA04BEC792C81408AC02357754008388A0353A3048D8393E7CD80C66F2E4B59B9E3928E4D411E8E987B8D0D00FA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[6-(4-tert-butylphenoxy)-3-pyridyl]thiophene-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[6-(4-tert-butylphenoxy)-3-pyridinyl]-2-thiophenecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[6-(4-tert-butylphenoxy)pyridin-3-yl]thiophene-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[6-(4-tert-butylphenoxy)pyridin-3-yl]thiophene-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[6-(4-tert-butylphenoxy)-3-pyridyl]thiophene-2-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C20H20N2O2S/c1-20(2,3)14-6-9-16(10-7-14)24-18-11-8-15(13-21-18)22-19(23)17-5-4-12-25-17/h4-13H,1-3H3,(H,22,23)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RSZCEIOLVSQGKM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
352.124549
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C20H20N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
352.45
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)(C)C1=CC=C(C=C1)OC2=NC=C(C=C2)NC(=O)C3=CC=CS3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)(C)C1=CC=C(C=C1)OC2=NC=C(C=C2)NC(=O)C3=CC=CS3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
79.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
352.124549
25
0
0
0
0
0
0
0
1
2