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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-Fluoro-3-methyl-1-benzothiophen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 42919337
Ethyl 3-(4-fluorobenzyl)-1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate
CID 45192756
1-(1-Benzothiophene-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 49792689
2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid
CID 91904114
(3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-[(3-methyl-1-benzothien-2-yl)carbonyl]-3-piperidinecarboxylic acid
CID 56894156
1-(4-Fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide
CID 24244513
(4-Fluoro-1-benzothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 32978773
1-[4-(6-Fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 39969743
N,N-diethyl-2-[4-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 52354875
5-Phenyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 121545882
1-benzothiophen-3-yl-[(3S)-3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]methanone
CID 125144435
[4-(Aminomethyl)-4-hydroxypiperidin-1-yl]-(6-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 132387084

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).