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

C21H14F3N3O4S — CID 24763460

IUPAC6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1csc2cc(Oc3ccnc(CO)n3)ccc12
InChIInChI=1S/C21H14F3N3O4S/c22-21(23,24)31-14-3-1-2-12(8-14)26-20(29)16-11-32-17-9-13(4-5-15(16)17)30-19-6-7-25-18(10-28)27-19/h1-9,11,28H,10H2,(H,26,29)
InChIKeyAEHOJVSUFAXJSN-UHFFFAOYSA-N
MW461.42 g/mol
LogP5.13
Rot. Bonds6

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

6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 24763460) has the molecular formula C21H14F3N3O4S and a molecular weight of 461.42 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide
PubChem CID24763460
Molecular FormulaC21H14F3N3O4S
Molecular Weight461.42 g/mol
Exact Mass461.07
IUPAC Name6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1csc2cc(Oc3ccnc(CO)n3)ccc12
InChIInChI=1S/C21H14F3N3O4S/c22-21(23,24)31-14-3-1-2-12(8-14)26-20(29)16-11-32-17-9-13(4-5-15(16)17)30-19-6-7-25-18(10-28)27-19/h1-9,11,28H,10H2,(H,26,29)
InChIKeyAEHOJVSUFAXJSN-UHFFFAOYSA-N
XLogP5.13
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide (CID 24763460) is 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)c1csc2cc(Oc3ccnc(CO)n3)ccc12.
What is the InChIKey of 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide?
The InChIKey is AEHOJVSUFAXJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O4S/c22-21(23,24)31-14-3-1-2-12(8-14)26-20(29)16-11-32-17-9-13(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-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide?
6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 461.42 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24763460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).