40502194
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5.6783
3
5.3211
6.9674
9.3497
7.2619
7.2619
3
3.866
4.732
4.732
3.866
2
2.5
5.6783
6.2619
5.9889
7.7619
8.7619
9.3497
10.3007
10.3007
4.2646
3.4675
3.4675
4.2646
2
1.38
3.0369
2.19
1.9631
2
7.5719
9.1581
10.8023
10.8023
-1.1885
-0.8838
2.1158
1.5777
-2.0588
-2.1158
-0.3838
0.1162
0.6162
0.1162
-0.8838
-1.3838
0.1162
0.9823
0.421
-0.3838
1.3715
-1.2498
-1.2498
-0.4408
-0.7498
-1.7498
1.0912
1.0912
-1.8587
-1.8587
0.7362
0.1162
1.2923
1.5192
0.6723
-0.5038
0.1532
0.1489
-0.3854
-2.1142
8
8
8
8
8
8
8
8
8
8
1
1
5
5
10
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15
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16
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22
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-1
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
463
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C072380040000000000000000000000000012240000024000000000000004801E000001E04100000000C44A1D802328D82C004488C02A9D2D802830880652819088811C64CC80E263AE4B5BF8719A8E6C411F8E9C7987F1E4E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(furan-2-carbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[2-furanyl(oxo)methyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(furan-2-carbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(furan-2-ylcarbonylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(2-furoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C15H15NO5S/c1-15(2)6-8-10(7-21-15)22-13(11(8)14(18)19)16-12(17)9-4-3-5-20-9/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
VMYDQLIFTRBNHQ-UHFFFAOYSA-M
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
320.059269
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H14NO5S-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
320.34036
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=O)C3=CC=CO3)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=O)C3=CC=CO3)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
120
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
320.059269
22
0
0
0
0
0
0
0
1
4