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CBMicro_043730,ChemDiv1_003510,Oprea1_468038,STK007275,ZINC02940393,BI

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摘 要:CBMicro_043730,ChemDiv1_003510,Oprea1_468038,STK007275,ZINC02940393,BIM-0043668.P001, ethyl,2-[(2,,4-dichlorobenzoyl)amino]-4-methyl-5-[(2-methylphenyl)carbamoyl],thiophene-3-carboxylate,Canonical SMILES: CCOC(=O)C1=C(SC(=C1C)C(=O)NC2=CC=CC=C2C)NC(=O
[Synonyms]
CBMicro_043730
ChemDiv1_003510
Oprea1_468038
STK007275
ZINC02940393
BIM-0043668.P001

[Structure]
CBMicro_043730,ChemDiv1_003510,Oprea1_468038,STK007275,ZINC02940393,BI

[ Properties Computed from Structure]
Molecular Weight491.3869 [g/mol]
Molecular FormulaC23H20Cl2N2O4S
XLogP5.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count11
Exact Mass490.052083
MonoIsotopic Mass490.052083
Topological Polar Surface Area84.5
Heavy Atom Count32
Formal Charge0
Complexity697
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: ethyl
2-[(2,
4-dichlorobenzoyl)amino]-4-methyl-5-[(2-methylphenyl)carbamoyl]
thiophene-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(SC(=C1C)C(=O)NC2=CC=CC=C2C)NC(=O)C3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1/C23H20Cl2N2O4S/c1-4-31-23(30)18-13(3)19(21(29)26-17-8-6-5-7-12
(17)2)32-22(18)27-20(28)15-10-9-14(24)11-16(15)25/h5-11H,4H2,1-3H3,(H,
26,29)(H,27,28)/f/h26-27H

 
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