4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide

C22H19FN4O3S — CID 59560107

IUPAC4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide
SMILESCN(C)C(=O)c1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3sccc23)cc1F
InChIInChI=1S/C22H19FN4O3S/c1-26(2)22(29)15-5-4-14(12-17(15)23)30-18-10-13(11-19-16(18)7-9-31-19)21(28)24-20-6-8-27(3)25-20/h4-12H,1-3H3,(H,24,25,28)
InChIKeyWVSDXSJBDXPGIT-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.52
Rot. Bonds5

About 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide

4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide (PubChem CID 59560107) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound Name4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide
PubChem CID59560107
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide
SMILESCN(C)C(=O)c1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3sccc23)cc1F
InChIInChI=1S/C22H19FN4O3S/c1-26(2)22(29)15-5-4-14(12-17(15)23)30-18-10-13(11-19-16(18)7-9-31-19)21(28)24-20-6-8-27(3)25-20/h4-12H,1-3H3,(H,24,25,28)
InChIKeyWVSDXSJBDXPGIT-UHFFFAOYSA-N
XLogP4.52
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide?
The IUPAC name of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide (CID 59560107) is 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide.
What is the SMILES notation for 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide?
The canonical SMILES for 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide is CN(C)C(=O)c1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3sccc23)cc1F.
What is the InChIKey of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide?
The InChIKey is WVSDXSJBDXPGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-26(2)22(29)15-5-4-14(12-17(15)23)30-18-10-13(11-19-16(18)7-9-31-19)21(28)24-20-6-8-27(3)25-20/h4-12H,1-3H3,(H,24,25,28).
What are the key properties of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide?
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-N-(1-methylpyrazol-3-yl)-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 59560107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).