CID 1605531

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

Structural Information

Molecular Formula
C26H24N2O4S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)C4=CC(=CC=C4)OC)SC5=C3CCCC5
InChI
InChI=1S/C26H24N2O4S2/c1-31-18-12-10-17(11-13-18)28-25(30)23-20-8-3-4-9-22(20)34-24(23)27-26(28)33-15-21(29)16-6-5-7-19(14-16)32-2/h5-7,10-14H,3-4,8-9,15H2,1-2H3
InChIKey
QJMBDFVNGIKMRU-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.11774 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.12502 210.9
[M+Na]+ 515.10696 226.4
[M+NH4]+ 510.15156 218.7
[M+K]+ 531.08090 215.6
[M-H]- 491.11046 217.0
[M+Na-2H]- 513.09241 218.3
[M]+ 492.11719 216.0
[M]- 492.11829 216.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

Patent stripe

No patent data available for this compound.