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5.6783
11.7619
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
8.7619
9.2619
9.2619
10.2619
10.2619
10.7619
4.2646
3.4675
3.4675
4.2646
2
1.38
2
3.0369
2.19
1.9631
7.5719
5.5137
8.9519
8.9519
10.5719
10.5719
-1.4832
-1.5444
-1.1784
1.8211
1.2831
-2.4105
-0.6784
-0.1784
0.3216
-0.1784
-1.1784
-1.6784
-0.1784
0.6876
0.1263
-0.6784
1.0768
-1.5444
-1.5444
-2.4105
-0.6784
-2.4105
-0.6784
-1.5444
0.7965
0.7965
-2.1534
-2.1534
0.4416
-0.1784
-0.7984
0.9976
1.2246
0.3776
-0.1415
2.4105
-2.9474
-0.1415
-2.9474
-0.1415
8
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
507
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07A390040000000000000000000000000012000000034400000000000004801C000001F04100800000C44A1D80A328982C006088C0221D25800830080650819088811004CC808263AE0B59986718866C401E8F9C798FC1ECE80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(4-fluorobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[(4-fluorophenyl)-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(4-fluorobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(4-fluorophenyl)carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[(4-fluorobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C17H16FNO4S/c1-17(2)7-11-12(8-23-17)24-15(13(11)16(21)22)19-14(20)9-3-5-10(18)6-4-9/h3-6H,7-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RZNCAWTZRYLBJT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
349.078407
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H16FNO4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
349.376643
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)C3=CC=C(C=C3)F)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=C(C=C3)F)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
104
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
349.078407
24
0
0
0
0
0
0
0
1
4