46916263
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5.5443
7.1279
2.866
5.1871
6.8335
8.6279
7.1279
8.6279
3.732
2.866
4.5981
4.5981
3.732
5.5443
2
6.1279
5.855
7.6279
9.1279
10.1279
10.6279
10.6279
11.6279
11.6279
12.1279
4.1306
3.3335
2.3291
3.3335
4.1306
2.31
1.4631
1.69
7.4379
5.3797
8.9379
10.3179
10.3179
11.9379
11.9379
12.7479
-1.0501
-1.9774
-0.7454
2.2542
1.7161
-2.8435
-0.2454
-1.1114
0.7546
0.2546
0.2546
-0.7454
-1.2454
0.5593
0.7546
-0.2454
1.5098
-1.1114
-1.9774
-1.9774
-1.1114
-2.8435
-1.1114
-2.8435
-1.9774
1.2296
1.2296
-0.0554
-1.7204
-1.7204
1.2915
1.0646
0.2177
0.2915
2.8435
-0.5745
-0.5745
-3.3804
-0.5745
-3.3804
-1.9774
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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
539
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
3
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
00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100800000C14A1D802338982C006088C0221D25800830080650819088811004CC888263AE0B5998671886EC10368F9E798FC0ECE80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(benzoylcarbamothioylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[benzamido(sulfanylidene)methyl]amino]-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(benzoylcarbamothioylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-methyl-2-(phenylcarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(benzoylthiocarbamoylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C17H16N2O4S2/c1-9-7-11-12(8-23-9)25-15(13(11)16(21)22)19-17(24)18-14(20)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,21,22)(H2,18,19,20,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
UJFUDRXBOPWUEV-UHFFFAOYSA-N
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
376.055149
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H16N2O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
376.44994
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
148
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
376.055149
25
1
0
1
0
0
0
0
1
11