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5.6783
7.2619
10.8497
3
5.3211
6.9674
8.7619
7.2619
8.7619
3
3.866
4.732
4.732
3.866
2
2.5
5.6783
6.2619
5.9889
7.7619
9.2619
10.2619
10.8497
11.8007
11.8007
4.2646
3.4675
3.4675
4.2646
2
1.38
3.0369
2.19
1.9631
2
7.5719
5.5137
9.0719
10.6581
12.3023
12.3023
-1.0501
-1.9774
-1.1684
-0.7454
2.2542
1.7161
-2.8435
-0.2454
-1.1114
0.2546
0.7546
0.2546
-0.7454
-1.2454
0.2546
1.1206
0.5593
-0.2454
1.5098
-1.1114
-1.9774
-1.9774
-2.7865
-2.4774
-1.4774
1.2296
1.2296
-1.7204
-1.7204
0.8746
0.2546
1.4306
1.6576
0.8106
-0.3654
0.2915
2.8435
-0.5745
-3.3761
-2.8419
-1.113
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
572
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B380060000000000000000000000000012240000024000000000000004801E000001E04100800000C44A5D802B38982C006088C0221D25800830080650819488819004CC888263AE0B5998651886EC10368F9E7987C1E4E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
5,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
5,5-dimethyl-2-[[[[oxo(thiophen-2-yl)methyl]amino]-sulfanylidenemethyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
5,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
5,5-dimethyl-2-(thiophen-2-ylcarbonylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
5,5-dimethyl-2-(2-thenoylthiocarbamoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H16N2O4S3/c1-16(2)6-8-10(7-22-16)25-13(11(8)14(20)21)18-15(23)17-12(19)9-4-3-5-24-9/h3-5H,6-7H2,1-2H3,(H,20,21)(H2,17,18,19,23)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GSBRCMRXWNQFFX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
396.02722
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H16N2O4S3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
396.50424
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CS3)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CS3)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
176
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
396.02722
25
0
0
0
0
0
0
0
1
11