CID 1886796

N-(2-chloro-4,6-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
C27H26ClN3O2S2
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=C(C=C(C=C4Cl)C)C)SC5=C3CCCC5
InChI
InChI=1S/C27H26ClN3O2S2/c1-15-8-10-18(11-9-15)31-26(33)23-19-6-4-5-7-21(19)35-25(23)30-27(31)34-14-22(32)29-24-17(3)12-16(2)13-20(24)28/h8-13H,4-7,14H2,1-3H3,(H,29,32)
InChIKey
ZDICIIDGUKOIFE-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-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

523.1155 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.12278 221.6
[M+Na]+ 546.10472 232.2
[M-H]- 522.10822 230.5
[M+NH4]+ 541.14932 230.9
[M+K]+ 562.07866 222.8
[M+H-H2O]+ 506.11276 213.9
[M+HCOO]- 568.11370 225.3
[M+CH3COO]- 582.12935 229.3
[M+Na-2H]- 544.09017 219.1
[M]+ 523.11495 229.6
[M]- 523.11605 229.6
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.