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

C22H17ClF3N3O3S — CID 25063714

IUPAC2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc(Cl)s3)c2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16ClN3OS.C2HF3O2/c1-24-18(25)20(23-19(24)22,14-7-3-2-4-8-14)15-9-5-6-13(12-15)16-10-11-17(21)26-16;3-2(4,5)1(6)7/h2-12H,1H3,(H2,22,23);(H,6,7)
InChIKeyGQODCPQSNHECBG-UHFFFAOYSA-N
MW495.91 g/mol
LogP4.73
Rot. Bonds3

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

2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 25063714) has the molecular formula C22H17ClF3N3O3S and a molecular weight of 495.91 g/mol. Its IUPAC name is 2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID25063714
Molecular FormulaC22H17ClF3N3O3S
Molecular Weight495.91 g/mol
Exact Mass495.06
IUPAC Name2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc(Cl)s3)c2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16ClN3OS.C2HF3O2/c1-24-18(25)20(23-19(24)22,14-7-3-2-4-8-14)15-9-5-6-13(12-15)16-10-11-17(21)26-16;3-2(4,5)1(6)7/h2-12H,1H3,(H2,22,23);(H,6,7)
InChIKeyGQODCPQSNHECBG-UHFFFAOYSA-N
XLogP4.73
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.91
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid (CID 25063714) is 2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid is CN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc(Cl)s3)c2)N=C1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is GQODCPQSNHECBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS.C2HF3O2/c1-24-18(25)20(23-19(24)22,14-7-3-2-4-8-14)15-9-5-6-13(12-15)16-10-11-17(21)26-16;3-2(4,5)1(6)7/h2-12H,1H3,(H2,22,23);(H,6,7).
What are the key properties of 2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid?
2-amino-5-[3-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 495.91 g/mol, XLogP of 4.73, 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-(5-chlorothiophen-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25063714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).