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MLS000683996,IVK/8096145,SMR000291646,AK-968/12268054,methyl [3-(amino

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摘 要:MLS000683996,IVK/8096145,SMR000291646,AK-968/12268054,methyl [3-(aminocarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]carbamate, methyl,N-(3-carbamoyl-6-methyl-4,5,6,,7-tetrahydro-1-benzothiophen-2-yl)carbamate,Canonical SMILES: CC1CCC2=C(C1)
[Synonyms]
MLS000683996
IVK/8096145
SMR000291646
AK-968/12268054
methyl [3-(aminocarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]carbamate

[Structure]
MLS000683996,IVK/8096145,SMR000291646,AK-968/12268054,methyl [3-(amino

[ Properties Computed from Structure]
Molecular Weight268.33204 [g/mol]
Molecular FormulaC12H16N2O3S
XLogP1
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count7
Exact Mass268.088163
MonoIsotopic Mass268.088163
Topological Polar Surface Area81.4
Heavy Atom Count18
Formal Charge0
Complexity350
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl
N-(3-carbamoyl-6-methyl-4,5,6,
7-tetrahydro-1-benzothiophen-2-yl)carbamate
Canonical SMILES: CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)OC
InChI: InChI=1/C12H16N2O3S/c1-6-3-4-7-8(5-6)18-11(9(7)10(13)15)14-12(16)17-2/
h6H,3-5H2,1-2H3,(H2,13,15)(H,14,16)/f/h14H,13H2

 
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