4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide

C24H21FN2O2S — CID 55881074

IUPAC4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N(C)C(c2ccccc2)c2ccccn2)sc2cccc(F)c12
InChIInChI=1S/C24H21FN2O2S/c1-27(22(16-9-4-3-5-10-16)19-12-6-7-14-26-19)24(28)23-17(15-29-2)21-18(25)11-8-13-20(21)30-23/h3-14,22H,15H2,1-2H3
InChIKeyGDOSWCIYMITHHD-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.44
Rot. Bonds6

About 4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 55881074) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID55881074
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N(C)C(c2ccccc2)c2ccccn2)sc2cccc(F)c12
InChIInChI=1S/C24H21FN2O2S/c1-27(22(16-9-4-3-5-10-16)19-12-6-7-14-26-19)24(28)23-17(15-29-2)21-18(25)11-8-13-20(21)30-23/h3-14,22H,15H2,1-2H3
InChIKeyGDOSWCIYMITHHD-UHFFFAOYSA-N
XLogP5.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 55881074) is 4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)N(C)C(c2ccccc2)c2ccccn2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GDOSWCIYMITHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-27(22(16-9-4-3-5-10-16)19-12-6-7-14-26-19)24(28)23-17(15-29-2)21-18(25)11-8-13-20(21)30-23/h3-14,22H,15H2,1-2H3.
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-methyl-N-[phenyl(pyridin-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55881074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).