CID 1601380

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

Structural Information

Molecular Formula
C25H24N2O3S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC(=CC=C4)OC)SC5=C3CCCC5
InChI
InChI=1S/C25H24N2O3S2/c1-29-18-12-10-17(11-13-18)27-24(28)22-20-8-3-4-9-21(20)32-23(22)26-25(27)31-15-16-6-5-7-19(14-16)30-2/h5-7,10-14H,3-4,8-9,15H2,1-2H3
InChIKey
HJBSISLWJZNNDO-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-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

464.12283 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.13011 207.7
[M+Na]+ 487.11205 218.1
[M-H]- 463.11555 216.6
[M+NH4]+ 482.15665 218.4
[M+K]+ 503.08599 210.4
[M+H-H2O]+ 447.12009 199.2
[M+HCOO]- 509.12103 217.0
[M+CH3COO]- 523.13668 216.6
[M+Na-2H]- 485.09750 207.6
[M]+ 464.12228 215.2
[M]- 464.12338 215.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.