CAS 138564-60-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-5H-thieno[3,2-c][1,5]benzodiazepin-4-amine;hydrochloride

2.1.2 InChI

InChI=1S/C12H11N3S.ClH/c1-7-6-8-11(13)14-9-4-2-3-5-10(9)15-12(8)16-7;/h2-6,14H,13H2,1H3;1H

2.1.3 InChI Key

FYWKZVBFQWWTHT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N.Cl

2.1.5 Isomeric SMILES

CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N.Cl

2.2 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₂ClN₃S
Molecular Weight	265.76 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	265.0440463 g/mol
Monoisotopic Mass	265.0440463 g/mol
Topological Polar Surface Area	75.7 A^2
Heavy Atom Count	17
Formal Charge	0
Complexity	409
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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