methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate

C9H11BrN2O2S — CID 79535318

IUPACmethyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ncc(N)cc1Br
InChIInChI=1S/C9H11BrN2O2S/c1-14-8(13)2-3-15-9-7(10)4-6(11)5-12-9/h4-5H,2-3,11H2,1H3
InChIKeyPUIJFZZUSKNVEE-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate

methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate (PubChem CID 79535318) has the molecular formula C9H11BrN2O2S and a molecular weight of 291.17 g/mol. Its IUPAC name is methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate
PubChem CID79535318
Molecular FormulaC9H11BrN2O2S
Molecular Weight291.17 g/mol
Exact Mass289.97
IUPAC Namemethyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ncc(N)cc1Br
InChIInChI=1S/C9H11BrN2O2S/c1-14-8(13)2-3-15-9-7(10)4-6(11)5-12-9/h4-5H,2-3,11H2,1H3
InChIKeyPUIJFZZUSKNVEE-UHFFFAOYSA-N
XLogP2.08
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate (CID 79535318) is methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate is COC(=O)CCSc1ncc(N)cc1Br.
What is the InChIKey of methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate?
The InChIKey is PUIJFZZUSKNVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2S/c1-14-8(13)2-3-15-9-7(10)4-6(11)5-12-9/h4-5H,2-3,11H2,1H3.
What are the key properties of methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate?
methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate has a molecular weight of 291.17 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-3-bromo-2-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 79535318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).