3-chloro-12-methyl-8-thia-4,6-diazatricyclo[7.4.0.0<sup>2</sup>,<sup>7</sup>]trideca-1(9),2,4,6-tetraene|4-chloro-6-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine|3-chloro-12-methyl-8-th...

General Information

Structure

Molecular Formula

C₁₁H₁₁ClN₂S

Molecular Mass

238.73644

Exact Mass

238.03314704

Charge

InChI

InChI=1S/C11H11ClN2S/c1-6-2-3-8-7(4-6)9-10(12)13-5-14-11(9)15-8/h5-6H,2-4H2,1H3

InChIKey

LFSOGQKYROBHJC-UHFFFAOYSA-N

Canonic Smiles

CC1CCc2c(C1)c1c(Cl)ncnc1s2

Isomeric Smiles

c12c3c(sc1CCC(C2)C)ncnc3Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.9891558

LogD (pH = 7.4)

3.989157

Log P

3.989157

Molar Refractivity

63.85

Polarizability

24.328438

Polar Surface Area

25.78

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-chloro-12-methyl-8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6-tetraene

Synonyms

4-chloro-6-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine

IUPAC Traditional name

3-chloro-12-methyl-8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6-tetraene

Names and Identifiers

Registration numbers

PubChem SID

162214906

PubChem CID

2771924

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:120553