3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate

C16H17BrN2O3S — CID 55884310

IUPAC3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate
SMILESCN(CC(=O)OCCCc1cccnc1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C16H17BrN2O3S/c1-19(16(21)13-6-7-14(17)23-13)11-15(20)22-9-3-5-12-4-2-8-18-10-12/h2,4,6-8,10H,3,5,9,11H2,1H3
InChIKeyBUMYEFKXBGLOKW-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.15
Rot. Bonds7

About 3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate

3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate (PubChem CID 55884310) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate
PubChem CID55884310
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate
SMILESCN(CC(=O)OCCCc1cccnc1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C16H17BrN2O3S/c1-19(16(21)13-6-7-14(17)23-13)11-15(20)22-9-3-5-12-4-2-8-18-10-12/h2,4,6-8,10H,3,5,9,11H2,1H3
InChIKeyBUMYEFKXBGLOKW-UHFFFAOYSA-N
XLogP3.15
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-3-ylpropyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 78772421
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
CID 78831559
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268
3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
5-bromo-N,4-dimethyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 79954703
3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 78772613
3-pyridin-3-ylpropyl 3-cyclopentylpropanoate
CID 78842165
3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 78772330
hexyl 2-[methyl(thiophene-2-carbonyl)amino]acetate
CID 91704818
5-bromo-N-methyl-N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]thiophene-2-carboxamide
CID 47051943

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate (CID 55884310) is 3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate is CN(CC(=O)OCCCc1cccnc1)C(=O)c1ccc(Br)s1.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate?
The InChIKey is BUMYEFKXBGLOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-19(16(21)13-6-7-14(17)23-13)11-15(20)22-9-3-5-12-4-2-8-18-10-12/h2,4,6-8,10H,3,5,9,11H2,1H3.
What are the key properties of 3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate?
3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate has a molecular weight of 397.29 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 2-[(5-bromothiophene-2-carbonyl)-methylamino]acetate is sourced from PubChem (CID 55884310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).