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

C21H15F3N4O2S — CID 24763291

IUPAC6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2csc3cc(Oc4ccnc(N)n4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N4O2S/c1-11-2-3-12(8-16(11)21(22,23)24)27-19(29)15-10-31-17-9-13(4-5-14(15)17)30-18-6-7-26-20(25)28-18/h2-10H,1H3,(H,27,29)(H2,25,26,28)
InChIKeyDZUPWFUOEFWXHT-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.65
Rot. Bonds4

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

6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 24763291) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
PubChem CID24763291
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2csc3cc(Oc4ccnc(N)n4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C21H15F3N4O2S/c1-11-2-3-12(8-16(11)21(22,23)24)27-19(29)15-10-31-17-9-13(4-5-14(15)17)30-18-6-7-26-20(25)28-18/h2-10H,1H3,(H,27,29)(H2,25,26,28)
InChIKeyDZUPWFUOEFWXHT-UHFFFAOYSA-N
XLogP5.65
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.65
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-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (CID 24763291) is 6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2csc3cc(Oc4ccnc(N)n4)ccc23)cc1C(F)(F)F.
What is the InChIKey of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The InChIKey is DZUPWFUOEFWXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c1-11-2-3-12(8-16(11)21(22,23)24)27-19(29)15-10-31-17-9-13(4-5-14(15)17)30-18-6-7-26-20(25)28-18/h2-10H,1H3,(H,27,29)(H2,25,26,28).
What are the key properties of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 5.65, 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-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24763291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).