6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C18H18FNO3S — CID 119175443

IUPAC6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C18H18FNO3S/c1-10-14-12(19)3-2-4-13(14)24-15(10)16(21)20-7-5-18(6-8-20)9-11(18)17(22)23/h2-4,11H,5-9H2,1H3,(H,22,23)
InChIKeyZIPONHFDRUKDOT-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.68
Rot. Bonds2

About 6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175443) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is 6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175443
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C18H18FNO3S/c1-10-14-12(19)3-2-4-13(14)24-15(10)16(21)20-7-5-18(6-8-20)9-11(18)17(22)23/h2-4,11H,5-9H2,1H3,(H,22,23)
InChIKeyZIPONHFDRUKDOT-UHFFFAOYSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175443) is 6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is ZIPONHFDRUKDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-10-14-12(19)3-2-4-13(14)24-15(10)16(21)20-7-5-18(6-8-20)9-11(18)17(22)23/h2-4,11H,5-9H2,1H3,(H,22,23).
What are the key properties of 6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).