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Enamine_001343,Oprea1_732438,ZINC00937120,T0504-1874, ethyl 2-acetamid

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摘 要:Enamine_001343,Oprea1_732438,ZINC00937120,T0504-1874, ethyl 2-acetamido-5-bromo-4-(4-methylphenyl)thiophene-3-carboxylate,Canonical SMILES: CCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)C)Br)NC(=O)C,InChI: InChI=1/C16H16BrNO3S/c1-4-21-16(20)13-12(11-7-5-9(2)6-8-11
[Synonyms]
Enamine_001343
Oprea1_732438
ZINC00937120
T0504-1874

[Structure]
Enamine_001343,Oprea1_732438,ZINC00937120,T0504-1874, ethyl 2-acetamid

[ Properties Computed from Structure]
Molecular Weight382.27214 [g/mol]
Molecular FormulaC16H16BrNO3S
XLogP4.1
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count4
Exact Mass381.003427
MonoIsotopic Mass381.003427
Topological Polar Surface Area55.4
Heavy Atom Count22
Formal Charge0
Complexity412
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-acetamido-5-bromo-4-(4-methylphenyl)thiophene-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)C)Br)NC(=O)C
InChI: InChI=1/C16H16BrNO3S/c1-4-21-16(20)13-12(11-7-5-9(2)6-8-11)14(17)22-15
(13)18-10(3)19/h5-8H,4H2,1-3H3,(H,18,19)/f/h18H

 
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