2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one

C16H15FN2O2S — CID 137456122

IUPAC2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
SMILESCc1c(C(=O)N2CC3(CCC(=O)N3)C2)sc2cccc(F)c12
InChIInChI=1S/C16H15FN2O2S/c1-9-13-10(17)3-2-4-11(13)22-14(9)15(21)19-7-16(8-19)6-5-12(20)18-16/h2-4H,5-8H2,1H3,(H,18,20)
InChIKeyHTHVGYQZYPQKIN-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.45
Rot. Bonds1

About 2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one

2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137456122) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137456122
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
SMILESCc1c(C(=O)N2CC3(CCC(=O)N3)C2)sc2cccc(F)c12
InChIInChI=1S/C16H15FN2O2S/c1-9-13-10(17)3-2-4-11(13)22-14(9)15(21)19-7-16(8-19)6-5-12(20)18-16/h2-4H,5-8H2,1H3,(H,18,20)
InChIKeyHTHVGYQZYPQKIN-UHFFFAOYSA-N
XLogP2.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one with MolForge

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Related Compounds

(4-fluoro-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 35809689
azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 36675871
6-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175443
4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one
CID 75396893
2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137455907
2-(5-phenylthiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137455819
2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455820
2-(6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456087
2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455932
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158
2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007
2-(3-chloro-6-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137468546

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one (CID 137456122) is 2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one is Cc1c(C(=O)N2CC3(CCC(=O)N3)C2)sc2cccc(F)c12.
What is the InChIKey of 2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is HTHVGYQZYPQKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-9-13-10(17)3-2-4-11(13)22-14(9)15(21)19-7-16(8-19)6-5-12(20)18-16/h2-4H,5-8H2,1H3,(H,18,20).
What are the key properties of 2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one?
2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 318.37 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137456122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).