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ethyl,4-(4-bromophenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3

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摘 要: ethyl,4-(4-bromophenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3-,carboxylate,Canonical SMILES: CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)Br)NC(=O)C3CCCO3,Isomeric SMILES: CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)Br)NC(=O)[C@@H]3CCCO3,InChI: InChI=1/C18H18BrNO4S/c1
[Synonyms]

[Structure]
 ethyl,4-(4-bromophenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3

[ Properties Computed from Structure]
Molecular Weight424.30882 [g/mol]
Molecular FormulaC18H18BrNO4S
XLogP4.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass423.013991
MonoIsotopic Mass423.013991
Topological Polar Surface Area64.6
Heavy Atom Count25
Formal Charge0
Complexity484
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
4-(4-bromophenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3-
carboxylate
Canonical SMILES: CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)Br)NC(=O)C3CCCO3
Isomeric SMILES: CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)Br)NC(=O)[C@@H]3CCCO3
InChI: InChI=1/C18H18BrNO4S/c1-2-23-18(22)15-13(11-5-7-12(19)8-6-11)10-25-17
(15)20-16(21)14-4-3-9-24-14/h5-8,10,14H,2-4,9H2,1H3,(H,20,
21)/t14-/m0/s1/f/h20H

 
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