1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid

C20H13F3N2O2S — CID 70922645

IUPAC1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cn1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)14-5-1-3-12(7-14)8-15-9-13-4-2-6-17(18(13)28-15)25-10-16(19(26)27)24-11-25/h1-7,9-11H,8H2,(H,26,27)
InChIKeyUVQXPKMPQLRLFQ-UHFFFAOYSA-N
MW402.40 g/mol
LogP5.39
Rot. Bonds4

About 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid

1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid (PubChem CID 70922645) has the molecular formula C20H13F3N2O2S and a molecular weight of 402.40 g/mol. Its IUPAC name is 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
PubChem CID70922645
Molecular FormulaC20H13F3N2O2S
Molecular Weight402.40 g/mol
Exact Mass402.06
IUPAC Name1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cn1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)14-5-1-3-12(7-14)8-15-9-13-4-2-6-17(18(13)28-15)25-10-16(19(26)27)24-11-25/h1-7,9-11H,8H2,(H,26,27)
InChIKeyUVQXPKMPQLRLFQ-UHFFFAOYSA-N
XLogP5.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid (CID 70922645) is 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid is O=C(O)c1cn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cn1.
What is the InChIKey of 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
The InChIKey is UVQXPKMPQLRLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2S/c21-20(22,23)14-5-1-3-12(7-14)8-15-9-13-4-2-6-17(18(13)28-15)25-10-16(19(26)27)24-11-25/h1-7,9-11H,8H2,(H,26,27).
What are the key properties of 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid?
1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid has a molecular weight of 402.40 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 70922645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).