CID 1591097

3-(4-methoxyphenyl)-2-[(4-methylbenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C25H24N2O2S2
SMILES
CC1=CC=C(C=C1)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C25H24N2O2S2/c1-16-7-9-17(10-8-16)15-30-25-26-23-22(20-5-3-4-6-21(20)31-23)24(28)27(25)18-11-13-19(29-2)14-12-18/h7-14H,3-6,15H2,1-2H3
InChIKey
KCUWXGFFJXXFKX-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.12793 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.13521 204.6
[M+Na]+ 471.11715 215.4
[M-H]- 447.12065 213.5
[M+NH4]+ 466.16175 216.1
[M+K]+ 487.09109 207.0
[M+H-H2O]+ 431.12519 196.1
[M+HCOO]- 493.12613 213.7
[M+CH3COO]- 507.14178 213.7
[M+Na-2H]- 469.10260 204.0
[M]+ 448.12738 210.7
[M]- 448.12848 210.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.