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methyl,4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carb

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摘 要: methyl,4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate,Canonical SMILES: COC(=O)C1=C(SC=C1C2=CC=C(C=C2)Br)NC(=O)C3=CC=CC=N3,InChI: InChI=1/C18H13BrN2O3S/c1-24-18(23)15-13(11-5-7-12(19)8-6-11)10-25-17(15),21-16(22)14-4-2-3-9-20-
[Synonyms]

[Structure]
 methyl,4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carb

[ Properties Computed from Structure]
Molecular Weight417.27642 [g/mol]
Molecular FormulaC18H13BrN2O3S
XLogP4.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count4
Exact Mass415.983026
MonoIsotopic Mass415.983026
Topological Polar Surface Area68.3
Heavy Atom Count25
Formal Charge0
Complexity485
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: methyl
4-(4-bromophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
Canonical SMILES: COC(=O)C1=C(SC=C1C2=CC=C(C=C2)Br)NC(=O)C3=CC=CC=N3
InChI: InChI=1/C18H13BrN2O3S/c1-24-18(23)15-13(11-5-7-12(19)8-6-11)10-25-17(15)
21-16(22)14-4-2-3-9-20-14/h2-10H,1H3,(H,21,22)/f/h21H

 
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