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ZINC00929349 N-[2,,5-diethoxy-4-[[(2S)-oxolan-2-yl]methylcarbamothioyl

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摘 要:ZINC00929349 N-[2,,5-diethoxy-4-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenyl]furan-2-,carboxamide,Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OCC)NC(=S)NCC3CCCO3,Isomeric SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OCC)NC(=S)NC[C@@H]3CCCO3,In
[Synonyms]
ZINC00929349
[Structure]
ZINC00929349 N-[2,,5-diethoxy-4-[[(2S)-oxolan-2-yl]methylcarbamothioyl

[ Properties Computed from Structure]
Molecular Weight433.52118 [g/mol]
Molecular FormulaC21H27N3O5S
XLogP1.4
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count9
Tautomer Count6
Exact Mass433.167142
MonoIsotopic Mass433.167142
Topological Polar Surface Area94
Heavy Atom Count30
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[2,
5-diethoxy-4-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenyl]furan-2-
carboxamide
Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OCC)NC(=S)NCC3CCCO3
Isomeric SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OCC)NC(=S)NC[C@@H]3CCCO3
InChI: InChI=1/C21H27N3O5S/c1-3-26-18-12-16(24-21(30)22-13-14-7-5-9-28-14)19
(27-4-2)11-15(18)23-20(25)17-8-6-10-29-17/h6,8,10-12,14H,3-5,7,9,13H2,
1-2H3,(H,23,25)(H2,22,24,30)/t14-/m0/s1/f/h22-24H

 
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