1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (NE)-N-[[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylanilino]-(methoxycarbonylamino)methylidene]carbamate

2.1.2 InChI

InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)

2.1.3 InChI Key

HMCCXLBXIJMERM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC

2.1.5 Isomeric SMILES

COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N/C(=N\C(=O)OC)/NC(=O)OC

2.2 Create Date

2006-10-24

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₂N₄O₆S
Molecular Weight	446.5 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	446.12600561 g/mol
Monoisotopic Mass	446.12600561 g/mol
Topological Polar Surface Area	153 A^2
Heavy Atom Count	31
Formal Charge	0
Complexity	641
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

AC-424

AC-424

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