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ZINC00934518 (6S)-6-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl

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摘 要:ZINC00934518 (6S)-6-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,,7-tetrahydro-1-benzothiophene-3-carboxamide,Canonical SMILES: CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)COC3=C(C=CC(=C3)C)C(C)C,Isomeric SMILES: C[C@H]1CCC2=C(C1)SC(=C2C(=O)N)
[Synonyms]
ZINC00934518
[Structure]
ZINC00934518 (6S)-6-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl

[ Properties Computed from Structure]
Molecular Weight400.53432 [g/mol]
Molecular FormulaC22H28N2O3S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count7
Exact Mass400.182063
MonoIsotopic Mass400.182063
Topological Polar Surface Area81.4
Heavy Atom Count28
Formal Charge0
Complexity570
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: (6S)-6-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,
7-tetrahydro-1-benzothiophene-3-carboxamide
Canonical SMILES: CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)COC3=C(C=CC(=C3)C)C(C)C
Isomeric SMILES: C[C@H]1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)COC3=C(C=CC(=C3)C)C(C)C
InChI: InChI=1/C22H28N2O3S/c1-12(2)15-7-5-13(3)9-17(15)27-11-19(25)24-22-20(21
(23)26)16-8-6-14(4)10-18(16)28-22/h5,7,9,12,14H,6,8,10-11H2,1-4H3,(H2,
23,26)(H,24,25)/t14-/m0/s1/f/h24H,23H2

 
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