3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal

C15H15FN2O2S — CID 137468518

IUPAC3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal
SMILESNC1(CCC=O)CN(C(=O)c2cc3cc(F)ccc3s2)C1
InChIInChI=1S/C15H15FN2O2S/c16-11-2-3-12-10(6-11)7-13(21-12)14(20)18-8-15(17,9-18)4-1-5-19/h2-3,5-7H,1,4,8-9,17H2
InChIKeyNLCHMUCMXNKNQU-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.17
Rot. Bonds4

About 3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal

3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal (PubChem CID 137468518) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal.

Molecular Properties

Compound Name3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal
PubChem CID137468518
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal
SMILESNC1(CCC=O)CN(C(=O)c2cc3cc(F)ccc3s2)C1
InChIInChI=1S/C15H15FN2O2S/c16-11-2-3-12-10(6-11)7-13(21-12)14(20)18-8-15(17,9-18)4-1-5-19/h2-3,5-7H,1,4,8-9,17H2
InChIKeyNLCHMUCMXNKNQU-UHFFFAOYSA-N
XLogP2.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4-cyclopropylidenepiperidin-1-yl)-(5-fluoro-1-benzothiophen-2-yl)methanone
CID 121186953
(5-fluoro-1-benzothiophen-2-yl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 31114232
[4-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119518600
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-fluoro-1-benzothiophen-2-yl)methanone
CID 119636905
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
[1-(5-fluoro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38491040
2-cyclobutyl-1-(5-fluoro-1-benzothiophen-2-yl)ethanone
CID 105102770
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105088
N-(2-amino-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119627888
(5-fluoro-1-benzothiophen-2-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 24680701
1-(5-fluoro-1-benzothiophen-2-yl)but-3-yn-1-one
CID 105076300
2-(6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456087

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal?
The IUPAC name of 3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal (CID 137468518) is 3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal.
What is the SMILES notation for 3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal?
The canonical SMILES for 3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal is NC1(CCC=O)CN(C(=O)c2cc3cc(F)ccc3s2)C1.
What is the InChIKey of 3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal?
The InChIKey is NLCHMUCMXNKNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c16-11-2-3-12-10(6-11)7-13(21-12)14(20)18-8-15(17,9-18)4-1-5-19/h2-3,5-7H,1,4,8-9,17H2.
What are the key properties of 3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal?
3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal has a molecular weight of 306.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-1-(5-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]propanal is sourced from PubChem (CID 137468518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).