4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

C17H13F3N2O3S — CID 161247886

IUPAC4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc2c(-c3ccccc3O)cccc2s1
InChIInChI=1S/C15H12N2OS.C2HF3O2/c16-15(17)14-8-11-9(5-3-7-13(11)19-14)10-4-1-2-6-12(10)18;3-2(4,5)1(6)7/h1-8,18H,(H3,16,17);(H,6,7)
InChIKeyYGNWPIAEIICWTA-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.19
Rot. Bonds2

About 4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 161247886) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID161247886
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc2c(-c3ccccc3O)cccc2s1
InChIInChI=1S/C15H12N2OS.C2HF3O2/c16-15(17)14-8-11-9(5-3-7-13(11)19-14)10-4-1-2-6-12(10)18;3-2(4,5)1(6)7/h1-8,18H,(H3,16,17);(H,6,7)
InChIKeyYGNWPIAEIICWTA-UHFFFAOYSA-N
XLogP4.19
TPSA107.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (CID 161247886) is 4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc2c(-c3ccccc3O)cccc2s1.
What is the InChIKey of 4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is YGNWPIAEIICWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS.C2HF3O2/c16-15(17)14-8-11-9(5-3-7-13(11)19-14)10-4-1-2-6-12(10)18;3-2(4,5)1(6)7/h1-8,18H,(H3,16,17);(H,6,7).
What are the key properties of 4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 382.36 g/mol, XLogP of 4.19, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-1-benzothiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161247886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).