1251136
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5.6783
9.3497
3
5.3211
6.9674
7.2619
7.2619
3
3.866
4.732
4.732
3.866
2
2.5
5.6783
6.2619
5.9889
7.7619
5.6318
8.7619
4.9639
9.3497
10.3007
10.3007
4.2646
3.4675
3.4675
4.2646
2
1.38
2
3.0369
2.19
1.9631
7.5719
6.1787
6.0143
5.4254
4.5498
4.5024
9.1581
10.8023
10.8023
-2.0359
-2.9062
-1.7312
1.2684
0.7303
-2.9632
-1.2312
-0.7312
-0.2312
-0.7312
-1.7312
-2.2312
-0.7312
0.1349
-0.4264
-1.2312
0.5241
-2.0972
2.2189
-2.0972
2.9632
-1.2882
-1.5972
-2.5972
0.2438
0.2438
-2.7061
-2.7061
-0.1112
-0.7312
-1.3512
0.4449
0.6718
-0.1751
-0.6942
1.9269
2.7068
3.3773
3.4247
2.5492
-0.6985
-1.2328
-2.9616
8
8
8
8
8
8
8
8
8
8
1
1
2
2
10
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11
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24
11
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24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
499
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
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
00000371E07A380060000000000000000000000000012240000024000000000000004801E000001E04100000000C44A5D802B28982C004088C0221D25800830080650819488819004CC808263AE0B59986118866C401E8E9C7987C1E4E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 5,5-dimethyl-2-(thiophene-2-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
5,5-dimethyl-2-[[oxo(thiophen-2-yl)methyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 5,5-dimethyl-2-(thiophene-2-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 5,5-dimethyl-2-(thiophen-2-ylcarbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
5,5-dimethyl-2-(2-thenoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C17H19NO4S2/c1-4-21-16(20)13-10-8-17(2,3)22-9-12(10)24-15(13)18-14(19)11-6-5-7-23-11/h5-7H,4,8-9H2,1-3H3,(H,18,19)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
DWWBKUJXNLBWFD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
365.07555
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H19NO4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
365.46706
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CS3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CS3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
121
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
365.07555
24
0
0
0
0
0
0
0
1
4