683944
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2.6691
9.725
9.725
4.4487
5.3147
7.0468
6.1808
8.7788
8.7788
7.9128
7.0468
7.9128
10.3087
4.4487
3.5827
3.4782
2.5
2
6.5793
5.7822
7.9128
6.5098
7.9128
5.3147
10.7695
10.7695
3.9389
2.2478
1.3834
0.4067
0.3047
-1.3047
1.5
0
0
0.5
0
-1
0.5
-1
-1.5
-0.5
0.5
0
-0.9945
-1.2024
-0.3364
0.9749
0.9749
1.12
-1.31
-2.12
-0.62
-0.9147
-0.0853
-1.4094
-1.7688
-0.2716
8
8
8
8
8
8
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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
313
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
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
00000371C072300040000000000000000000000000012240000030000000000000004801C000001E04100000000C04C5D807B00F82C004088C02215210008308802428104888990E8CC81D2632A4B51BA4312A64C611AEA987B8D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophenecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-piperonylthiophene-2-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C13H11NO3S/c15-13(12-2-1-5-18-12)14-7-9-3-4-10-11(6-9)17-8-16-10/h1-6H,7-8H2,(H,14,15)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
YXIOSCHXPFQHOJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
261.045964
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C13H11NO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
261.29634
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=CS3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=CS3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
75.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
261.045964
18
0
0
0
0
0
0
0
1
2