CAS 22721-36-4|3-Amino-2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one|11-amino-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one|11-amino-...

General Information

Structure

Molecular Formula

C₁₀H₁₁N₃OS

Molecular Mass

221.27884

Exact Mass

221.06228299

Charge

InChI

InChI=1S/C10H11N3OS/c1-5-12-9-8(10(14)13(5)11)6-3-2-4-7(6)15-9/h2-4,11H2,1H3

InChIKey

DXLFRWQJBROIJS-UHFFFAOYSA-N

Canonic Smiles

Cc1nc2sc3c(c2c(=O)n1N)CCC3

Isomeric Smiles

c12c(nc(n(c1=O)N)C)sc1c2CCC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.5623677

LogD (pH = 7.4)

1.563513

Log P

1.5635277

Molar Refractivity

60.959

Polarizability

21.615839

Polar Surface Area

58.69

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

11-amino-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one 11-amino-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0²,⁶]dodeca-1(8),2(6),9-trien-12-one

Synonyms

3-Amino-2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one5-Amino-6-methyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

IUPAC Traditional name

11-amino-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one 11-amino-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0²,⁶]dodeca-1(8),2(6),9-trien-12-one

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number

Registration numbers

Properties