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

C22H16F3N3O3S — CID 24762472

IUPAC6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2csc3cc(Oc4cc(CO)ncn4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O3S/c1-12-2-3-13(6-18(12)22(23,24)25)28-21(30)17-10-32-19-8-15(4-5-16(17)19)31-20-7-14(9-29)26-11-27-20/h2-8,10-11,29H,9H2,1H3,(H,28,30)
InChIKeyOGLOAKYYCCPBOG-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.56
Rot. Bonds5

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

6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 24762472) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
PubChem CID24762472
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2csc3cc(Oc4cc(CO)ncn4)ccc23)cc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O3S/c1-12-2-3-13(6-18(12)22(23,24)25)28-21(30)17-10-32-19-8-15(4-5-16(17)19)31-20-7-14(9-29)26-11-27-20/h2-8,10-11,29H,9H2,1H3,(H,28,30)
InChIKeyOGLOAKYYCCPBOG-UHFFFAOYSA-N
XLogP5.56
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)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-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (CID 24762472) is 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2csc3cc(Oc4cc(CO)ncn4)ccc23)cc1C(F)(F)F.
What is the InChIKey of 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The InChIKey is OGLOAKYYCCPBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-12-2-3-13(6-18(12)22(23,24)25)28-21(30)17-10-32-19-8-15(4-5-16(17)19)31-20-7-14(9-29)26-11-27-20/h2-8,10-11,29H,9H2,1H3,(H,28,30).
What are the key properties of 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24762472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).