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13.2619
5.6783
7.2619
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
10.7619
10.7619
11.7619
11.7619
12.2619
4.2646
3.4675
3.4675
4.2646
2
1.38
3.0369
2.19
1.9631
2
7.5719
5.5137
9.0719
10.4519
10.4519
12.0719
12.0719
-1.9774
-1.0501
-1.9774
-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
-1.1114
-2.8435
-1.1114
-2.8435
-1.9774
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
-0.5745
-3.3804
-0.5745
-3.3804
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
610
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
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
00000371E07B380060100000000000000000000000012000000034400000000000004801C000001E0450080001AC44A1D802338982C006088C0221D2580083008065081D088811004CE888263AE0B5998671886EC10368FBF798FC1ECE82000000000000000400000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(4-bromobenzoyl)carbamothioylamino]-5,5-dimethyl-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
2-[[[[(4-bromophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(4-bromobenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(4-bromophenyl)carbonylcarbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(4-bromobenzoyl)thiocarbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H17BrN2O4S2/c1-18(2)7-11-12(8-25-18)27-15(13(11)16(23)24)21-17(26)20-14(22)9-3-5-10(19)6-4-9/h3-6H,7-8H2,1-2H3,(H,23,24)(H2,20,21,22,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OMEPRGYJHMWZNI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
467.981311
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H17BrN2O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
469.37258
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=C(C=C3)Br)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=C(C=C3)Br)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
148
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
467.981311
27
0
0
0
0
0
0
0
1
11