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STK028605,ZINC00882203,BAS 02820750,Furan-2-carboxylic acid {3-[3-(2-m

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摘 要:STK028605,ZINC00882203,BAS 02820750,Furan-2-carboxylic acid {3-[3-(2-methyl-benzoyl)-thioureido]-phenyl}-amide, N-[3-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide,Canonical SMILES: CC1=CC=CC=C1C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CO
[Synonyms]
STK028605
ZINC00882203
BAS 02820750
Furan-2-carboxylic acid {3-[3-(2-methyl-benzoyl)-thioureido]-phenyl}-amide

[Structure]
STK028605,ZINC00882203,BAS 02820750,Furan-2-carboxylic acid {3-[3-(2-m

[ Properties Computed from Structure]
Molecular Weight379.43228 [g/mol]
Molecular FormulaC20H17N3O3S
XLogP3.3
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count10
Exact Mass379.099062
MonoIsotopic Mass379.099062
Topological Polar Surface Area83.4
Heavy Atom Count27
Formal Charge0
Complexity557
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: N-[3-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
Canonical SMILES: CC1=CC=CC=C1C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CO3
InChI: InChI=1/C20H17N3O3S/c1-13-6-2-3-9-16(13)18(24)23-20(27)22-15-8-4-7-14
(12-15)21-19(25)17-10-5-11-26-17/h2-12H,1H3,(H,21,25)(H2,22,23,24,
27)/f/h21-23H

 
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