CID 1888868

N-(3,5-dimethylphenyl)-2-{[3-(4-methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C27H27N3O2S2
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC(=CC(=C4)C)C)SC5=C3CCCC5
InChI
InChI=1S/C27H27N3O2S2/c1-16-8-10-20(11-9-16)30-26(32)24-21-6-4-5-7-22(21)34-25(24)29-27(30)33-15-23(31)28-19-13-17(2)12-18(3)14-19/h8-14H,4-7,15H2,1-3H3,(H,28,31)
InChIKey
UQZCUHUSEKGHPY-UHFFFAOYSA-N
Compound name
N-(3,5-dimethylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.15448 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.16176 212.6
[M+Na]+ 512.14370 228.1
[M+NH4]+ 507.18830 220.9
[M+K]+ 528.11764 216.6
[M-H]- 488.14720 219.9
[M+Na-2H]- 510.12915 220.2
[M]+ 489.15393 218.1
[M]- 489.15503 218.1
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.