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ZINC00843038 ethyl,3-[5-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]f

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摘 要:ZINC00843038 ethyl,3-[5-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate,Canonical SMILES: CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)C=C3C(=O)C4=CC=CC=C4S3,Isomeric SMILES: CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)\C=C\3/C(=O)C4=CC=CC=C4S3,InChI: InChI=
[Synonyms]
ZINC00843038
[Structure]
ZINC00843038 ethyl,3-[5-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]f

[ Properties Computed from Structure]
Molecular Weight376.42504 [g/mol]
Molecular FormulaC22H16O4S
XLogP5
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count5
Exact Mass376.07693
MonoIsotopic Mass376.07693
Topological Polar Surface Area56.5
Heavy Atom Count27
Formal Charge0
Complexity601
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
3-[5-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
Canonical SMILES: CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)C=C3C(=O)C4=CC=CC=C4S3
Isomeric SMILES: CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)\C=C\3/C(=O)C4=CC=CC=C4S3
InChI: InChI=1/C22H16O4S/c1-2-25-22(24)15-7-5-6-14(12-15)18-11-10-16(26-18)13-
20-21(23)17-8-3-4-9-19(17)27-20/h3-13H,2H2,1H3/b20-13+

 
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