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ethyl,4-[(R)-[2-(benzoylamino)-4,,5-dimethylthiophen-3-yl]-thiophen-2

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摘 要: ethyl,4-[(R)-[2-(benzoylamino)-4,,5-dimethylthiophen-3-yl]-thiophen-2-ylmethyl]piperazine-1-carboxylate,Canonical SMILES: CCOC(=O)N1CCN(CC1)C(C2=CC=CS2)C3=C(SC(=C3C)C)NC(=O)C4=CC=CC=C4,Isomeric SMILES: CCOC(=O)N1CCN(CC1)[C@@H](C2=CC=CS2)C3=C(SC(=C3C
[Synonyms]

[Structure]
 ethyl,4-[(R)-[2-(benzoylamino)-4,,5-dimethylthiophen-3-yl]-thiophen-2

[ Properties Computed from Structure]
Molecular Weight483.64606 [g/mol]
Molecular FormulaC25H29N3O3S2
XLogP2.7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count3
Exact Mass483.165033
MonoIsotopic Mass483.165033
Topological Polar Surface Area61.9
Heavy Atom Count33
Formal Charge0
Complexity667
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-[(R)-[2-(benzoylamino)-4,
5-dimethylthiophen-3-yl]-thiophen-2-ylmethyl]piperazine-1-carboxylate
Canonical SMILES: CCOC(=O)N1CCN(CC1)C(C2=CC=CS2)C3=C(SC(=C3C)C)NC(=O)C4=CC=CC=C4
Isomeric SMILES: CCOC(=O)N1CCN(CC1)[C@@H](C2=CC=CS2)C3=C(SC(=C3C)C)NC(=O)C4=CC=CC=C4
InChI: InChI=1/C25H29N3O3S2/c1-4-31-25(30)28-14-12-27(13-15-28)22(20-11-8-16-
32-20)21-17(2)18(3)33-24(21)26-23(29)19-9-6-5-7-10-19/h5-11,16,22H,4,
12-15H2,1-3H3,(H,26,29)/t22-/m0/s1/f/h26H

 
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