3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid

C16H16N2O3S — CID 58730239

IUPAC3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(CSCc1ccc(O)c2ncccc12)C(=O)O
InChIInChI=1S/C16H16N2O3S/c1-2-7-17-13(16(20)21)10-22-9-11-5-6-14(19)15-12(11)4-3-8-18-15/h1,3-6,8,13,17,19H,7,9-10H2,(H,20,21)
InChIKeyQIWBJHMWXALHQX-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.85
Rot. Bonds7

About 3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid

3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid (PubChem CID 58730239) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid.

Molecular Properties

Compound Name3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid
PubChem CID58730239
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(CSCc1ccc(O)c2ncccc12)C(=O)O
InChIInChI=1S/C16H16N2O3S/c1-2-7-17-13(16(20)21)10-22-9-11-5-6-14(19)15-12(11)4-3-8-18-15/h1,3-6,8,13,17,19H,7,9-10H2,(H,20,21)
InChIKeyQIWBJHMWXALHQX-UHFFFAOYSA-N
XLogP1.85
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(N-methyl-N-propargylaminomethyl)-8-hydroxyquinoline
CID 6918822
5-(Anilinomethyl)quinolin-8-ol
CID 644901
5-[(4-Methylanilino)methyl]quinolin-8-ol
CID 965016
5-(o-Tolylamino-methyl)-quinolin-8-ol
CID 1090312
5-[(2,3-Dimethylanilino)methyl]quinolin-8-ol
CID 1090315
5-[(Benzylamino)methyl]quinolin-8-ol
CID 279623
5-[(3-Methylanilino)methyl]quinolin-8-ol
CID 1090313
Quinterenol
CID 26258
(4s)-2-(8-Hydroxyquinolin-2-Yl)-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid
CID 136078457
5-[(3,4-Dimethylanilino)methyl]quinolin-8-ol
CID 1090314
5-(Phenylthiomethyl)quinolin-8-ol
CID 786866
5-((1,4,8,12-Tetraazacyclopentadecan-8-yl)methyl)quinolin-8-ol
CID 16066785

Frequently Asked Questions

What is the IUPAC name of 3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid?
The IUPAC name of 3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid (CID 58730239) is 3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid.
What is the SMILES notation for 3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid?
The canonical SMILES for 3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid is C#CCNC(CSCc1ccc(O)c2ncccc12)C(=O)O.
What is the InChIKey of 3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid?
The InChIKey is QIWBJHMWXALHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-2-7-17-13(16(20)21)10-22-9-11-5-6-14(19)15-12(11)4-3-8-18-15/h1,3-6,8,13,17,19H,7,9-10H2,(H,20,21).
What are the key properties of 3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid?
3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid has a molecular weight of 316.38 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-hydroxyquinolin-5-yl)methylsulfanyl]-2-(prop-2-ynylamino)propanoic acid is sourced from PubChem (CID 58730239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).