1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine

2.1.2 InChI

InChI=1S/C17H20N4S.C4H6O6/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;5-1(3(7)8)2(6)4(9)10/h3-6,11,18H,7-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

2.1.3 InChI Key

GJVHPCVKEVQIDC-LREBCSMRSA-N

2.1.4 Canonical SMILES

CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

2.2 Create Date

2014-03-31

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₆N₄O₆S
Molecular Weight	462.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	462.15730574 g/mol
Monoisotopic Mass	462.15730574 g/mol
Topological Polar Surface Area	171 A^2
Heavy Atom Count	32
Formal Charge	0
Complexity	677
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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