4513617
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4.9609
5.9718
8.673
3
8.673
7.8069
7.8069
6.9409
8.673
7.8069
4.5
5
11.271
11.271
5.1671
9.539
6.0749
10.405
3.5
10.405
4.5
9.539
3.5
12.165
12.165
3
8.673
6.9409
13.071
13.071
7.8069
2
10.405
3.19
4.81
10.405
12.1578
12.1578
2.38
13.6068
13.6068
6.404
9.2099
7.27
8.673
2
1.38
2
-0.7114
-3.0837
-0.595
-5.025
4.405
2.905
-2.095
-0.595
1.405
0.905
-2.4269
-3.2929
2.905
3.905
-1.6899
2.905
-2.095
2.405
-2.4269
4.405
-4.159
3.905
-4.159
2.3703
4.4396
-3.2929
2.405
-1.595
2.8842
3.9258
-0.095
-5.025
1.785
-1.89
-4.6959
5.025
1.7504
5.0596
-3.2929
2.5721
4.2379
-0.285
1.095
1.215
5.025
-4.405
-5.025
-5.645
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29
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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
729
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
4
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
00000371E07B38006400000000000000000000000001200000003060C0000000000048C1F400001E06180800000C0681D8223307C2E206088C0221521000830880242C1B5EA819060EC88C2636A7B71B84716876E11328BD8798C8F08EE0000304001C0000C000060800380000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloro-N-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioyl]-6-methoxy-benzothiophene-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloro-N-[[[(3-hydroxy-2-naphthalenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-6-methoxy-1-benzothiophene-2-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloro-N-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloranyl-6-methoxy-N-[[(3-oxidanylnaphthalen-2-yl)carbonylamino]carbamothioyl]-1-benzothiophene-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-chloro-N-[[(3-hydroxy-2-naphthoyl)amino]thiocarbamoyl]-6-methoxy-benzothiophene-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C22H16ClN3O4S2/c1-30-13-6-7-14-17(10-13)32-19(18(14)23)21(29)24-22(31)26-25-20(28)15-8-11-4-2-3-5-12(11)9-16(15)27/h2-10,27H,1H3,(H,25,28)(H2,24,26,29,31)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
DMXJDCOIGLQVFB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
6.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
485.027076
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H16ClN3O4S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
485.96314
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC2=C(C=C1)C(=C(S2)C(=O)NC(=S)NNC(=O)C3=CC4=CC=CC=C4C=C3O)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC2=C(C=C1)C(=C(S2)C(=O)NC(=S)NNC(=O)C3=CC4=CC=CC=C4C=C3O)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
160
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
485.027076
32
0
0
0
0
0
0
0
1
139