11-(2-sulfanylethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0<sup>2</sup>,<sup>6</sup>]trideca-1(9),3,5,7,12-pentaen-10-one|7-(2-mercaptoethyl)pyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-6(7H)-one|11-(2-sulfanyl...

General Information

Structure

Molecular Formula

C₁₁H₁₀N₄OS

Molecular Mass

246.2883

Exact Mass

246.05753196

Charge

InChI

InChI=1S/C11H10N4OS/c16-11-8-7-12-10-1-3-13-15(10)9(8)2-4-14(11)5-6-17/h1-4,7,17H,5-6H2

InChIKey

OXTXHCMYDFEEMD-UHFFFAOYSA-N

Canonic Smiles

SCCn1ccc2c(c1=O)cnc1n2ncc1

Isomeric Smiles

c12c(n3c(nc2)ccn3)ccn(c1=O)CCS

Calculated Properties

JChem

Acid pKa

10.065392

H Acceptors

H Donor

LogD (pH = 5.5)

0.5529823

LogD (pH = 7.4)

0.5521237

Log P

0.55299366

Molar Refractivity

78.4005

Polarizability

24.7745

Polar Surface Area

50.5

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

11-(2-sulfanylethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-10-one 11-(2-sulfanylethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one

Synonyms

7-(2-mercaptoethyl)pyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-6(7H)-one7-(2-Mercaptoethyl)pyrazolo[1,5-a]pyrido-[3,4-e]pyrimidin-6(7H)-one

IUPAC name

11-(2-sulfanylethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-10-one 11-(2-sulfanylethyl)-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one

Names and Identifiers

Registration numbers

MDL Number

MFCD15203736

PubChem CID

45588702

PubChem SID

162026820

Registration numbers

Properties

Safety Information

MSDS Link