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ZINC00879609 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-5,,6-dih

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摘 要:ZINC00879609 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-5,,6-dihydro-4H-cyclopenta[d]thiophene-3-carboxamide,Canonical SMILES: CC1=C(C=C(C=C1)OC(C)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)N)C,Isomeric SMILES: CC1=C(C=C(C=C1)O[C@H](C)C(=O)NC2=C(C3=C(S2)CCC3
[Synonyms]
ZINC00879609
[Structure]
ZINC00879609 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-5,,6-dih

[ Properties Computed from Structure]
Molecular Weight358.45458 [g/mol]
Molecular FormulaC19H22N2O3S
XLogP2.5
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count7
Exact Mass358.135113
MonoIsotopic Mass358.135113
Topological Polar Surface Area81.4
Heavy Atom Count25
Formal Charge0
Complexity515
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: 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-5,
6-dihydro-4H-cyclopenta[d]thiophene-3-carboxamide
Canonical SMILES: CC1=C(C=C(C=C1)OC(C)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)N)C
Isomeric SMILES: CC1=C(C=C(C=C1)O[C@H](C)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)N)C
InChI: InChI=1/C19H22N2O3S/c1-10-7-8-13(9-11(10)2)24-12(3)18(23)21-19-16(17(20)
22)14-5-4-6-15(14)25-19/h7-9,12H,4-6H2,1-3H3,(H2,20,22)(H,21,
23)/t12-/m1/s1/f/h21H,20H2

 
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