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ZINC00922190,ASN 04362953,(6-Ethyl-2-m-tolyl-quinazolin-4-ylsulfanyl)-

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摘 要:ZINC00922190,ASN 04362953,(6-Ethyl-2-m-tolyl-quinazolin-4-ylsulfanyl)-acetic acid methyl ester, methyl 2-[6-ethyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylacetate,Canonical SMILES: CCC1=CC2=C(C=C1)N=C(N=C2SCC(=O)OC)C3=CC(=CC=C3)C,InChI: InChI=1/C20H
[Synonyms]
ZINC00922190
ASN 04362953
(6-Ethyl-2-m-tolyl-quinazolin-4-ylsulfanyl)-acetic acid methyl ester

[Structure]
ZINC00922190,ASN 04362953,(6-Ethyl-2-m-tolyl-quinazolin-4-ylsulfanyl)-

[ Properties Computed from Structure]
Molecular Weight352.45 [g/mol]
Molecular FormulaC20H20N2O2S
XLogP4.7
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count6
Exact Mass352.124549
MonoIsotopic Mass352.124549
Topological Polar Surface Area52.1
Heavy Atom Count25
Formal Charge0
Complexity447
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl 2-[6-ethyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylacetate
Canonical SMILES: CCC1=CC2=C(C=C1)N=C(N=C2SCC(=O)OC)C3=CC(=CC=C3)C
InChI: InChI=1/C20H20N2O2S/c1-4-14-8-9-17-16(11-14)20(25-12-18(23)24-3)22-19
(21-17)15-7-5-6-13(2)10-15/h5-11H,4,12H2,1-3H3

 
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