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CAS 612503-08-9

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CHEMISTRY

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Chemistry

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Also known as:

Molecular Formula

C₁₂H₁₁N₃S

Molecular Weight

229.30 g/mol

InChI Key

ZDWSCBGYSKUONT-UHFFFAOYSA-N

CAS 612503-08-9

1 2D Structure

CAS 612503-08-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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

2.1.3 InChI Key

ZDWSCBGYSKUONT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Create Date

2005-07-07

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₁N₃S
Molecular Weight	229.30 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	229.06736854 g/mol
Monoisotopic Mass	229.06736854 g/mol
Topological Polar Surface Area	75.7 A^2
Heavy Atom Count	16
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	1

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