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

C20H13F3N4O2S — CID 24763124

IUPAC6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESNc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)csc3c2)n1
InChIInChI=1S/C20H13F3N4O2S/c21-20(22,23)11-2-1-3-12(8-11)26-18(28)15-10-30-16-9-13(4-5-14(15)16)29-17-6-7-25-19(24)27-17/h1-10H,(H,26,28)(H2,24,25,27)
InChIKeyBYFBGCOKKOPWHI-UHFFFAOYSA-N
MW430.41 g/mol
LogP5.34
Rot. Bonds4

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

6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 24763124) has the molecular formula C20H13F3N4O2S and a molecular weight of 430.41 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
PubChem CID24763124
Molecular FormulaC20H13F3N4O2S
Molecular Weight430.41 g/mol
Exact Mass430.07
IUPAC Name6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESNc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)csc3c2)n1
InChIInChI=1S/C20H13F3N4O2S/c21-20(22,23)11-2-1-3-12(8-11)26-18(28)15-10-30-16-9-13(4-5-14(15)16)29-17-6-7-25-19(24)27-17/h1-10H,(H,26,28)(H2,24,25,27)
InChIKeyBYFBGCOKKOPWHI-UHFFFAOYSA-N
XLogP5.34
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (CID 24763124) is 6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)csc3c2)n1.
What is the InChIKey of 6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The InChIKey is BYFBGCOKKOPWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2S/c21-20(22,23)11-2-1-3-12(8-11)26-18(28)15-10-30-16-9-13(4-5-14(15)16)29-17-6-7-25-19(24)27-17/h1-10H,(H,26,28)(H2,24,25,27).
What are the key properties of 6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 430.41 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24763124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).