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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
3.0369
2.19
1.9631
2
1.38
2
7.5719
5.5137
9.1581
10.8023
10.8023
-1.4832
-1.1784
1.8211
1.2831
-2.3535
-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
-0.7354
-1.0444
-2.0444
0.7965
0.7965
-2.1534
-2.1534
0.9976
1.2246
0.3776
0.4416
-0.1784
-0.7984
-0.1415
2.4105
-0.1458
-0.68
-2.4089
8
8
8
8
8
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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
469
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
00000371C072380040000000000000000000000000012240000024000000000000004801E000001E04100800000C44A1D802328D82C006488C02A9D2D802830880652819088811C64CC80E263AE4B5BF8759A8E6C411F8F9C7987F1E4E80000000000000000000000000000000000000000000
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-carboxylic acid
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-carboxylic acid
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-carboxylic acid
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-carboxylic acid
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-carboxylic acid
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)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
VMYDQLIFTRBNHQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
321.067094
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H15NO5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
321.3483
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
117
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
321.067094
22
0
0
0
0
0
0
0
1
4