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BAS 00101141,EU-0035263, pentyl,4-(2-methoxyphenyl)-6-methyl-2-sulfany

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摘 要:BAS 00101141,EU-0035263, pentyl,4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,,4-dihydro-1H-pyrimidine-5-carboxylate,Canonical SMILES: CCCCCOC(=O)C1=C(NC(=S)NC1C2=CC=CC=C2OC)C,InChI: InChI=1/C18H24N2O3S/c1-4-5-8-11-23-17(21)15-12(2)19-18(24)20-16(15
[Synonyms]
BAS 00101141
EU-0035263

[Structure]
BAS 00101141,EU-0035263, pentyl,4-(2-methoxyphenyl)-6-methyl-2-sulfany

[ Properties Computed from Structure]
Molecular Weight348.45976 [g/mol]
Molecular FormulaC18H24N2O3S
XLogP3
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count8
Tautomer Count5
Exact Mass348.150763
MonoIsotopic Mass348.150763
Topological Polar Surface Area59.6
Heavy Atom Count24
Formal Charge0
Complexity493
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: pentyl
4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,
4-dihydro-1H-pyrimidine-5-carboxylate
Canonical SMILES: CCCCCOC(=O)C1=C(NC(=S)NC1C2=CC=CC=C2OC)C
InChI: InChI=1/C18H24N2O3S/c1-4-5-8-11-23-17(21)15-12(2)19-18(24)20-16(15)13-9-
6-7-10-14(13)22-3/h6-7,9-10,16H,4-5,8,11H2,1-3H3,(H2,19,20,24)/f/h19-20H

 
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