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

C18H16FNO2S — CID 30855765

IUPAC4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1ccccc1CNC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C18H16FNO2S/c1-22-11-13-6-3-2-5-12(13)10-20-18(21)17-9-14-15(19)7-4-8-16(14)23-17/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyKCUCZBMOXBQBPJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.12
Rot. Bonds5

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

4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 30855765) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID30855765
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Name4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1ccccc1CNC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C18H16FNO2S/c1-22-11-13-6-3-2-5-12(13)10-20-18(21)17-9-14-15(19)7-4-8-16(14)23-17/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyKCUCZBMOXBQBPJ-UHFFFAOYSA-N
XLogP4.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 30855765) is 4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is COCc1ccccc1CNC(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of 4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KCUCZBMOXBQBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-22-11-13-6-3-2-5-12(13)10-20-18(21)17-9-14-15(19)7-4-8-16(14)23-17/h2-9H,10-11H2,1H3,(H,20,21).
What are the key properties of 4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30855765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).