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ZINC00937450,T5890948, 3-amino-4-ethyl-N-(furan-2-ylmethyl)-7,7-dimeth

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摘 要:ZINC00937450,T5890948, 3-amino-4-ethyl-N-(furan-2-ylmethyl)-7,7-dimethyl-5-oxo-6,,8-dihydrothieno[5,4-b]quinoline-2-carboxamide,Canonical SMILES: CCC1=C2C(=C(SC2=NC3=C1C(=O)CC(C3)(C)C)C(=O)NCC4=CC=CO4)N,InChI: InChI=1/C21H23N3O3S/c1-4-12-15-13(8-21(2
[Synonyms]
ZINC00937450
T5890948

[Structure]
ZINC00937450,T5890948, 3-amino-4-ethyl-N-(furan-2-ylmethyl)-7,7-dimeth

[ Properties Computed from Structure]
Molecular Weight397.49062 [g/mol]
Molecular FormulaC21H23N3O3S
XLogP2.9
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count6
Exact Mass397.146012
MonoIsotopic Mass397.146012
Topological Polar Surface Area98.2
Heavy Atom Count28
Formal Charge0
Complexity628
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-amino-4-ethyl-N-(furan-2-ylmethyl)-7,7-dimethyl-5-oxo-6,
8-dihydrothieno[5,4-b]quinoline-2-carboxamide
Canonical SMILES: CCC1=C2C(=C(SC2=NC3=C1C(=O)CC(C3)(C)C)C(=O)NCC4=CC=CO4)N
InChI: InChI=1/C21H23N3O3S/c1-4-12-15-13(8-21(2,
3)9-14(15)25)24-20-16(12)17(22)18(28-20)19(26)23-10-11-6-5-7-27-11/h5-
7H,4,8-10,22H2,1-3H3,(H,23,26)/f/h23H

 
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