2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid

C26H20F3N3O3S — CID 25063610

IUPAC2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3csc4ccccc34)c2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C24H19N3OS.C2HF3O2/c1-27-22(28)24(26-23(27)25,17-9-3-2-4-10-17)18-11-7-8-16(14-18)20-15-29-21-13-6-5-12-19(20)21;3-2(4,5)1(6)7/h2-15H,1H3,(H2,25,26);(H,6,7)
InChIKeyXRLBDBVOOMRPFL-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.23
Rot. Bonds3

About 2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid

2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 25063610) has the molecular formula C26H20F3N3O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is 2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID25063610
Molecular FormulaC26H20F3N3O3S
Molecular Weight511.53 g/mol
Exact Mass511.12
IUPAC Name2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3csc4ccccc34)c2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C24H19N3OS.C2HF3O2/c1-27-22(28)24(26-23(27)25,17-9-3-2-4-10-17)18-11-7-8-16(14-18)20-15-29-21-13-6-5-12-19(20)21;3-2(4,5)1(6)7/h2-15H,1H3,(H2,25,26);(H,6,7)
InChIKeyXRLBDBVOOMRPFL-UHFFFAOYSA-N
XLogP5.23
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10870635, Example 94
CID 122641603
US10870635, Example 89
CID 122641675
2-Amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-thiophen-2-ylimidazol-4-one
CID 15949920
2-Amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 15949921
2-Amino-3-methyl-5-phenyl-5-(3-thiophen-3-ylphenyl)imidazol-4-one;2,2,2-trifluoroacetic acid
CID 25063434
2-Amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 25063714
2-amino-6-[5-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448521
(6S)-2-amino-3,6-dimethyl-6-[7-[3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
CID 59386767
(6S)-2-amino-6-[7-(3,5-difluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387377
2-Amino-5-[4-(3-fluorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one
CID 59387805
(6S)-2-amino-6-[7-(4-fluorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388043
(6S)-2-amino-6-[7-(4-fluoro-3-methylphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388289

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid (CID 25063610) is 2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid is CN1C(=O)C(c2ccccc2)(c2cccc(-c3csc4ccccc34)c2)N=C1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is XRLBDBVOOMRPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3OS.C2HF3O2/c1-27-22(28)24(26-23(27)25,17-9-3-2-4-10-17)18-11-7-8-16(14-18)20-15-29-21-13-6-5-12-19(20)21;3-2(4,5)1(6)7/h2-15H,1H3,(H2,25,26);(H,6,7).
What are the key properties of 2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 511.53 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(1-benzothiophen-3-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25063610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).