6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one|7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one|7-thia-9,11-diazatricyclo[6.4.0.02</sup...

General Information

Structure

Molecular Formula

C₉H₈N₂OS

Molecular Mass

192.23762

Exact Mass

192.03573389

Charge

InChI

InChI=1S/C9H8N2OS/c12-8-7-5-2-1-3-6(5)13-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)

InChIKey

MZAZSAHKQBGEMA-UHFFFAOYSA-N

Canonic Smiles

O=c1[nH]cnc2c1c1CCCc1s2

Isomeric Smiles

c12c(c3c(s1)CCC3)c(=O)[nH]cn2

Calculated Properties

JChem

Acid pKa

9.842621

H Acceptors

H Donor

LogD (pH = 5.5)

1.8109275

LogD (pH = 7.4)

1.8099496

Log P

1.8113047

Molar Refractivity

51.9844

Polarizability

18.35437

Polar Surface Area

41.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one

IUPAC Traditional name

7-thia-9,11-diazatricyclo[6.4.0.0²,⁶]dodeca-1(8),2(6),9-trien-12-one

IUPAC name

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

162218865

PubChem CID

203420

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:124512