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

General Information

Structure

Molecular Formula

C₁₂H₁₅N₃OS₂

Molecular Mass

281.397

Exact Mass

281.06565412

Charge

InChI

InChI=1S/C12H15N3OS2/c13-4-5-17-6-9-14-11(16)10-7-2-1-3-8(7)18-12(10)15-9/h1-6,13H2,(H,14,15,16)

InChIKey

BNYMMPYECXDWJI-UHFFFAOYSA-N

Canonic Smiles

NCCSCc1[nH]c(=O)c2c(n1)sc1c2CCC1

Isomeric Smiles

c12c(c(=O)[nH]c(n1)CSCCN)c1c(s2)CCC1

Calculated Properties

JChem

Acid pKa

9.193098

H Acceptors

H Donor

LogD (pH = 5.5)

-1.5802639

LogD (pH = 7.4)

-0.7226714

Log P

0.7616013

Molar Refractivity

77.1081

Polarizability

28.441372

Polar Surface Area

67.48

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

2-{[(2-Aminoethyl)thio]methyl}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one2-(((2-aminoethyl)thio)methyl)-6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one

IUPAC Traditional name

Names and Identifiers

Registration numbers

MDL Number

MFCD11982977

PubChem SID

162025823

PubChem CID

38999999

Registration numbers

Properties

Safety Information