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[2-(ethylcarbamoylamino)-2-oxoethoxy]-(6-thiophen-2-ylsulfonylimino-1

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摘 要: [2-(ethylcarbamoylamino)-2-oxoethoxy]-(6-thiophen-2-ylsulfonylimino-1-,cyclohexa-2,4-dienylidene)methanolate,Canonical SMILES: CCNC(=O)NC(=O)COC(=C1C=CC=CC1=NS(=O)(=O)C2=CC=CS2)[O-],InChI: InChI=1/C16H17N3O6S2/c1-2-17-16(22)18-13(20)10-25-15(21)11-6
[Synonyms]

[Structure]
 [2-(ethylcarbamoylamino)-2-oxoethoxy]-(6-thiophen-2-ylsulfonylimino-1

[ Properties Computed from Structure]
Molecular Weight410.44474 [g/mol]
Molecular FormulaC16H16N3O6S2-
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count5
Exact Mass410.048052
MonoIsotopic Mass410.048052
Topological Polar Surface Area137
Heavy Atom Count27
Formal Charge-1
Complexity809
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count2
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-(ethylcarbamoylamino)-2-oxoethoxy]-(6-thiophen-2-ylsulfonylimino-1-
cyclohexa-2,4-dienylidene)methanolate
Canonical SMILES: CCNC(=O)NC(=O)COC(=C1C=CC=CC1=NS(=O)(=O)C2=CC=CS2)[O-]
InChI: InChI=1/C16H17N3O6S2/c1-2-17-16(22)18-13(20)10-25-15(21)11-6-3-4-7-12
(11)19-27(23,24)14-8-5-9-26-14/h3-9,21H,2,10H2,1H3,(H2,17,18,20,
22)/p-1/b15-11u,19-12+/fC16H16N3O6S2/h21h,17-18H/q-1

 
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