1412428
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8.859
2.6691
7.0468
10.9426
4.4487
10.9426
6.1808
7.0468
7.9128
8.859
7.9128
7.0468
9.4426
5.3147
6.1808
9.1697
4.4487
10.4426
3.5827
3.4782
11.9426
2.5
2
12.4426
5.7133
4.9162
5.6438
9.759
9.3623
8.5804
3.9389
12.5252
11.835
2.2478
1.3834
11.9057
12.7526
12.9796
-1.0399
0.3581
1.7648
-1.1012
-0.7352
0.6308
0.2648
-1.2352
0.2648
0.5695
-0.7352
0.7648
-0.2352
0.7648
-0.7352
1.5201
0.2648
-0.2352
0.7648
1.7593
-1.1012
1.9672
1.1012
-1.9672
1.2398
1.2398
-1.0452
1.3274
2.1094
1.7127
2.1742
-0.8892
-0.4906
2.5336
1.0364
-2.2772
-2.5042
-1.6572
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
568
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B380060000000000000000000000000012240000020000000000000004001E000001E04000000000C04E5D806B38983000408AC02A1D37C00830081640810498819884CC808263AA0FDB986118864C601A8E9C79817020E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-thienyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-methyl-4-oxo-3-(2-oxo-2-thiophen-2-ylethyl)-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 5-methyl-4-oxo-3-(2-oxo-2-thiophen-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 5-methyl-4-oxidanylidene-3-(2-oxidanylidene-2-thiophen-2-yl-ethyl)thieno[2,3-d]pyrimidine-6-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-keto-3-[2-keto-2-(2-thienyl)ethyl]-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H14N2O4S2/c1-3-22-16(21)13-9(2)12-14(24-13)17-8-18(15(12)20)7-10(19)11-5-4-6-23-11/h4-6,8H,3,7H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UQMIINJVHHEVQJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
362.039499
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H14N2O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
362.42336
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC(=O)C1=C(C2=C(S1)N=CN(C2=O)CC(=O)C3=CC=CS3)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC(=O)C1=C(C2=C(S1)N=CN(C2=O)CC(=O)C3=CC=CS3)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
133
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
362.039499
24
0
0
0
0
0
0
0
1
2