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ZINC00879610 2-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]-4,,

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摘 要:ZINC00879610 2-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]-4,,5-dimethylthiophene-3-carboxamide,Canonical SMILES: CC1=C(C=CC(=C1)OC(C)C(=O)NC2=C(C(=C(S2)C)C)C(=O)N)Cl,Isomeric SMILES: CC1=C(C=CC(=C1)O[C@@H](C)C(=O)NC2=C(C(=C(S2)C)C)C(=O)N)Cl,
[Synonyms]
ZINC00879610
[Structure]
ZINC00879610 2-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]-4,,

[ Properties Computed from Structure]
Molecular Weight366.86236 [g/mol]
Molecular FormulaC17H19ClN2O3S
XLogP2.7
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count7
Exact Mass366.080491
MonoIsotopic Mass366.080491
Topological Polar Surface Area81.4
Heavy Atom Count24
Formal Charge0
Complexity479
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-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]-4,
5-dimethylthiophene-3-carboxamide
Canonical SMILES: CC1=C(C=CC(=C1)OC(C)C(=O)NC2=C(C(=C(S2)C)C)C(=O)N)Cl
Isomeric SMILES: CC1=C(C=CC(=C1)O[C@@H](C)C(=O)NC2=C(C(=C(S2)C)C)C(=O)N)Cl
InChI: InChI=1/C17H19ClN2O3S/c1-8-7-12(5-6-13(8)18)23-10(3)16(22)20-17-14(15
(19)21)9(2)11(4)24-17/h5-7,10H,1-4H3,(H2,19,21)(H,20,
22)/t10-/m0/s1/f/h20H,19H2

 
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