2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H24FN3O3S — CID 4279676

IUPAC2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2
InChIInChI=1S/C24H24FN3O3S/c1-15(31-18-10-8-17(25)9-11-18)22(29)28-24-21(19-6-2-3-7-20(19)32-24)23(30)27-14-16-5-4-12-26-13-16/h4-5,8-13,15H,2-3,6-7,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyLZAQJEYLHXVPGR-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.50
Rot. Bonds7

About 2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4279676) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4279676
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2
InChIInChI=1S/C24H24FN3O3S/c1-15(31-18-10-8-17(25)9-11-18)22(29)28-24-21(19-6-2-3-7-20(19)32-24)23(30)27-14-16-5-4-12-26-13-16/h4-5,8-13,15H,2-3,6-7,14H2,1H3,(H,27,30)(H,28,29)
InChIKeyLZAQJEYLHXVPGR-UHFFFAOYSA-N
XLogP4.50
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4279676) is 2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2.
What is the InChIKey of 2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LZAQJEYLHXVPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-15(31-18-10-8-17(25)9-11-18)22(29)28-24-21(19-6-2-3-7-20(19)32-24)23(30)27-14-16-5-4-12-26-13-16/h4-5,8-13,15H,2-3,6-7,14H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4279676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).