1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C24H18F3N3OS — CID 147389759

IUPAC1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1/C=C/c1csc2c(N)ncnc12
InChIInChI=1S/C24H18F3N3OS/c1-14-5-6-17(20(31)10-15-3-2-4-19(9-15)24(25,26)27)11-16(14)7-8-18-12-32-22-21(18)29-13-30-23(22)28/h2-9,11-13H,10H2,1H3,(H2,28,29,30)/b8-7+
InChIKeyDMQCGCNKJGSXKV-BQYQJAHWSA-N
MW453.49 g/mol
LogP6.20
Rot. Bonds5

About 1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 147389759) has the molecular formula C24H18F3N3OS and a molecular weight of 453.49 g/mol. Its IUPAC name is 1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID147389759
Molecular FormulaC24H18F3N3OS
Molecular Weight453.49 g/mol
Exact Mass453.11
IUPAC Name1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1/C=C/c1csc2c(N)ncnc12
InChIInChI=1S/C24H18F3N3OS/c1-14-5-6-17(20(31)10-15-3-2-4-19(9-15)24(25,26)27)11-16(14)7-8-18-12-32-22-21(18)29-13-30-23(22)28/h2-9,11-13H,10H2,1H3,(H2,28,29,30)/b8-7+
InChIKeyDMQCGCNKJGSXKV-BQYQJAHWSA-N
XLogP6.20
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-aminothieno[2,3-d]pyrimidin-5-yl)-N-phenylnaphthalene-1-carboxamide
CID 86302541
N-[4-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 25138097
1-[4-[4-[3-(Dimethylamino)propylamino]-2-(methylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]ethanone
CID 76332495
3-[[2-(Methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide
CID 122190187
(4-Methylphenyl)[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazino]methanone
CID 2808482
3-(4-Amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide
CID 66549529
4-(4-Amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide
CID 66549530
1-[4-(4-Amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]ethanone
CID 66550763
4-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 25138098
1-(4-Methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 995281
[4-(Tert-butyl)phenyl][4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazino]methanone
CID 2808486
1-[3-(5,6,7,8-Tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone
CID 44196103

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 147389759) is 1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1/C=C/c1csc2c(N)ncnc12.
What is the InChIKey of 1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DMQCGCNKJGSXKV-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H18F3N3OS/c1-14-5-6-17(20(31)10-15-3-2-4-19(9-15)24(25,26)27)11-16(14)7-8-18-12-32-22-21(18)29-13-30-23(22)28/h2-9,11-13H,10H2,1H3,(H2,28,29,30)/b8-7+.
What are the key properties of 1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 453.49 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 147389759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).