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ZINC00843035 (2S)-1,3-dimethyl-2-thiophen-2-yl-2H-quinazolin-4-one,Can

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摘 要:ZINC00843035 (2S)-1,3-dimethyl-2-thiophen-2-yl-2H-quinazolin-4-one,Canonical SMILES: CN1C(N(C(=O)C2=CC=CC=C21)C)C3=CC=CS3,Isomeric SMILES: CN1[C@@H](N(C(=O)C2=CC=CC=C21)C)C3=CC=CS3,InChI: InChI=1/C14H14N2OS/c1-15-11-7-4-3-6-10(11)14(17)16(2)13(15)12-
[Synonyms]
ZINC00843035
[Structure]
ZINC00843035 (2S)-1,3-dimethyl-2-thiophen-2-yl-2H-quinazolin-4-one,Can

[ Properties Computed from Structure]
Molecular Weight258.33876 [g/mol]
Molecular FormulaC14H14N2OS
XLogP2.6
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count1
Exact Mass258.082684
MonoIsotopic Mass258.082684
Topological Polar Surface Area23.6
Heavy Atom Count18
Formal Charge0
Complexity336
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: (2S)-1,3-dimethyl-2-thiophen-2-yl-2H-quinazolin-4-one
Canonical SMILES: CN1C(N(C(=O)C2=CC=CC=C21)C)C3=CC=CS3
Isomeric SMILES: CN1[C@@H](N(C(=O)C2=CC=CC=C21)C)C3=CC=CS3
InChI: InChI=1/C14H14N2OS/c1-15-11-7-4-3-6-10(11)14(17)16(2)13(15)12-8-5-9-18-
12/h3-9,13H,1-2H3/t13-/m0/s1

 
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