ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate

C12H14BrNO3S — CID 103485745

IUPACethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CSc1ncccc1Br
InChIInChI=1S/C12H14BrNO3S/c1-2-17-11(16)6-5-9(15)8-18-12-10(13)4-3-7-14-12/h3-4,7H,2,5-6,8H2,1H3
InChIKeyMECZUPUSTQIJMD-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.85
Rot. Bonds7

About ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate

ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate (PubChem CID 103485745) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate
PubChem CID103485745
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Nameethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CSc1ncccc1Br
InChIInChI=1S/C12H14BrNO3S/c1-2-17-11(16)6-5-9(15)8-18-12-10(13)4-3-7-14-12/h3-4,7H,2,5-6,8H2,1H3
InChIKeyMECZUPUSTQIJMD-UHFFFAOYSA-N
XLogP2.85
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173
ethyl 5-(2-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323392
ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323393
ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
CID 115935990
ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate
CID 16766229
(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 107775229
ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate
CID 82741416
ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate
CID 103485728
ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate
CID 103485711
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol
CID 103074209

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate?
The IUPAC name of ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate (CID 103485745) is ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate.
What is the SMILES notation for ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate?
The canonical SMILES for ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate is CCOC(=O)CCC(=O)CSc1ncccc1Br.
What is the InChIKey of ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate?
The InChIKey is MECZUPUSTQIJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-2-17-11(16)6-5-9(15)8-18-12-10(13)4-3-7-14-12/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate?
ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate has a molecular weight of 332.22 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-bromo-2-pyridinyl)sulfanyl]-4-oxopentanoate is sourced from PubChem (CID 103485745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).