sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate

C13H12BrN2NaO2S — CID 23698162

IUPACsodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate
SMILESCc1cc(SCC(N)C(=O)[O-])c2cc(Br)ccc2n1.[Na+]
InChIInChI=1S/C13H13BrN2O2S.Na/c1-7-4-12(19-6-10(15)13(17)18)9-5-8(14)2-3-11(9)16-7;/h2-5,10H,6,15H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyQJYKNHXOGGOCRC-UHFFFAOYSA-M
MW363.21 g/mol
LogP-1.52
Rot. Bonds4

About sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate

sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate (PubChem CID 23698162) has the molecular formula C13H12BrN2NaO2S and a molecular weight of 363.21 g/mol. Its IUPAC name is sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namesodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate
PubChem CID23698162
Molecular FormulaC13H12BrN2NaO2S
Molecular Weight363.21 g/mol
Exact Mass361.97
IUPAC Namesodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate
SMILESCc1cc(SCC(N)C(=O)[O-])c2cc(Br)ccc2n1.[Na+]
InChIInChI=1S/C13H13BrN2O2S.Na/c1-7-4-12(19-6-10(15)13(17)18)9-5-8(14)2-3-11(9)16-7;/h2-5,10H,6,15H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyQJYKNHXOGGOCRC-UHFFFAOYSA-M
XLogP-1.52
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate?
The IUPAC name of sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate (CID 23698162) is sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate.
What is the SMILES notation for sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate?
The canonical SMILES for sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate is Cc1cc(SCC(N)C(=O)[O-])c2cc(Br)ccc2n1.[Na+].
What is the InChIKey of sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate?
The InChIKey is QJYKNHXOGGOCRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13BrN2O2S.Na/c1-7-4-12(19-6-10(15)13(17)18)9-5-8(14)2-3-11(9)16-7;/h2-5,10H,6,15H2,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate?
sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate has a molecular weight of 363.21 g/mol, XLogP of -1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 23698162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).