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5-(4-fluorophenyl)-3-methyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-,oxo

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摘 要: 5-(4-fluorophenyl)-3-methyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-,oxoethyl]sulfanylthieno[3,2-e]pyrimidin-4-one,Canonical SMILES: CC1CCCCN1C(=O)CSC2=NC3=C(C(=CS3)C4=CC=C(C=C4)F)C(=O)N2C,Isomeric SMILES: C[C@H]1CCCCN1C(=O)CSC2=NC3=C(C(=CS3)C4=CC=C(C=
[Synonyms]

[Structure]
 5-(4-fluorophenyl)-3-methyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-,oxo

[ Properties Computed from Structure]
Molecular Weight431.546683 [g/mol]
Molecular FormulaC21H22FN3O2S2
XLogP3.3
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass431.113747
MonoIsotopic Mass431.113747
Topological Polar Surface Area53
Heavy Atom Count29
Formal Charge0
Complexity668
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: 5-(4-fluorophenyl)-3-methyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-
oxoethyl]sulfanylthieno[3,2-e]pyrimidin-4-one
Canonical SMILES: CC1CCCCN1C(=O)CSC2=NC3=C(C(=CS3)C4=CC=C(C=C4)F)C(=O)N2C
Isomeric SMILES: C[C@H]1CCCCN1C(=O)CSC2=NC3=C(C(=CS3)C4=CC=C(C=C4)F)C(=O)N2C
InChI: InChI=1/C21H22FN3O2S2/c1-13-5-3-4-10-25(13)17(26)12-29-21-23-19-18(20
(27)24(21)2)16(11-28-19)14-6-8-15(22)9-7-14/h6-9,11,13H,3-5,10,12H2,
1-2H3/t13-/m0/s1

 
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