6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide

C21H14F3N3O3S — CID 24763459

IUPAC6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1csc2cc(Oc3ccnc(CO)n3)ccc12
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)12-2-1-3-13(8-12)26-20(29)16-11-31-17-9-14(4-5-15(16)17)30-19-6-7-25-18(10-28)27-19/h1-9,11,28H,10H2,(H,26,29)
InChIKeyGQRNJNHBTBYMSL-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.25
Rot. Bonds5

About 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide

6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 24763459) has the molecular formula C21H14F3N3O3S and a molecular weight of 445.42 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
PubChem CID24763459
Molecular FormulaC21H14F3N3O3S
Molecular Weight445.42 g/mol
Exact Mass445.07
IUPAC Name6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1csc2cc(Oc3ccnc(CO)n3)ccc12
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)12-2-1-3-13(8-12)26-20(29)16-11-31-17-9-14(4-5-15(16)17)30-19-6-7-25-18(10-28)27-19/h1-9,11,28H,10H2,(H,26,29)
InChIKeyGQRNJNHBTBYMSL-UHFFFAOYSA-N
XLogP5.25
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (CID 24763459) is 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1csc2cc(Oc3ccnc(CO)n3)ccc12.
What is the InChIKey of 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The InChIKey is GQRNJNHBTBYMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S/c22-21(23,24)12-2-1-3-13(8-12)26-20(29)16-11-31-17-9-14(4-5-15(16)17)30-19-6-7-25-18(10-28)27-19/h1-9,11,28H,10H2,(H,26,29).
What are the key properties of 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 445.42 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24763459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).