[[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium

C13H19BrN2O3S — CID 175797647

IUPAC[[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium
SMILESCCOC(=O)C[C@H](N[S+]([O-])C(C)C)c1ccnc(Br)c1
InChIInChI=1S/C13H19BrN2O3S/c1-4-19-13(17)8-11(16-20(18)9(2)3)10-5-6-15-12(14)7-10/h5-7,9,11,16H,4,8H2,1-3H3/t11-,20?/m0/s1
InChIKeyCMRSBFKWCZXOHK-ZOZMEPSFSA-N
MW363.28 g/mol
LogP2.50
Rot. Bonds7

About [[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium

[[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium (PubChem CID 175797647) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is [[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium.

Molecular Properties

Compound Name[[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium
PubChem CID175797647
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name[[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium
SMILESCCOC(=O)C[C@H](N[S+]([O-])C(C)C)c1ccnc(Br)c1
InChIInChI=1S/C13H19BrN2O3S/c1-4-19-13(17)8-11(16-20(18)9(2)3)10-5-6-15-12(14)7-10/h5-7,9,11,16H,4,8H2,1-3H3/t11-,20?/m0/s1
InChIKeyCMRSBFKWCZXOHK-ZOZMEPSFSA-N
XLogP2.50
TPSA74.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
CID 146182897
ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171898443
[(1R)-1-(2-bromo-4-pyridinyl)ethyl]azanium chloride
CID 89251843
2-(2-bromo-4-pyridinyl)propan-1-amine
CID 87304996
ethyl 3-(3-ethoxyphenyl)-3-(methylamino)propanoate
CID 65236327
ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 178130021
tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium
CID 148741232
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl 3-cyclopropyl-3-(2-methyl-4-pyridinyl)propanoate
CID 176905020
ethyl 2-(3-amino-2-bromo-4-pyridinyl)acetate
CID 133098459
ethyl 4-methyl-3-pyridin-4-ylhexanoate
CID 171748001
ethyl (3S)-3-hydroxy-3-(4-methyl-2-pyridinyl)propanoate
CID 90379419

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium?
The IUPAC name of [[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium (CID 175797647) is [[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium.
What is the SMILES notation for [[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium?
The canonical SMILES for [[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium is CCOC(=O)C[C@H](N[S+]([O-])C(C)C)c1ccnc(Br)c1.
What is the InChIKey of [[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium?
The InChIKey is CMRSBFKWCZXOHK-ZOZMEPSFSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-4-19-13(17)8-11(16-20(18)9(2)3)10-5-6-15-12(14)7-10/h5-7,9,11,16H,4,8H2,1-3H3/t11-,20?/m0/s1.
What are the key properties of [[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium?
[[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium has a molecular weight of 363.28 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-(2-bromo-4-pyridinyl)-3-ethoxy-3-oxopropyl]amino]-oxido-propan-2-ylsulfanium is sourced from PubChem (CID 175797647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).