4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide

C16H20FNO2S — CID 27667147

IUPAC4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCC(C)C)sc2cccc(F)c12
InChIInChI=1S/C16H20FNO2S/c1-10(2)7-8-18-16(19)15-11(9-20-3)14-12(17)5-4-6-13(14)21-15/h4-6,10H,7-9H2,1-3H3,(H,18,19)
InChIKeyXPJYNQCLURPUOP-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.96
Rot. Bonds6

About 4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 27667147) has the molecular formula C16H20FNO2S and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID27667147
Molecular FormulaC16H20FNO2S
Molecular Weight309.41 g/mol
Exact Mass309.12
IUPAC Name4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCC(C)C)sc2cccc(F)c12
InChIInChI=1S/C16H20FNO2S/c1-10(2)7-8-18-16(19)15-11(9-20-3)14-12(17)5-4-6-13(14)21-15/h4-6,10H,7-9H2,1-3H3,(H,18,19)
InChIKeyXPJYNQCLURPUOP-UHFFFAOYSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide (CID 27667147) is 4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCCC(C)C)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is XPJYNQCLURPUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2S/c1-10(2)7-8-18-16(19)15-11(9-20-3)14-12(17)5-4-6-13(14)21-15/h4-6,10H,7-9H2,1-3H3,(H,18,19).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 27667147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).