2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid

C15H15N3O3S — CID 22417969

IUPAC2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid
SMILESCOc1ccc2nc3n[nH]c(C)c3c(SC(C)C(=O)O)c2c1
InChIInChI=1S/C15H15N3O3S/c1-7-12-13(22-8(2)15(19)20)10-6-9(21-3)4-5-11(10)16-14(12)18-17-7/h4-6,8H,1-3H3,(H,19,20)(H,16,17,18)
InChIKeySDWCUNHOTYHMIE-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.99
Rot. Bonds4

About 2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid

2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid (PubChem CID 22417969) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid
PubChem CID22417969
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid
SMILESCOc1ccc2nc3n[nH]c(C)c3c(SC(C)C(=O)O)c2c1
InChIInChI=1S/C15H15N3O3S/c1-7-12-13(22-8(2)15(19)20)10-6-9(21-3)4-5-11(10)16-14(12)18-17-7/h4-6,8H,1-3H3,(H,19,20)(H,16,17,18)
InChIKeySDWCUNHOTYHMIE-UHFFFAOYSA-N
XLogP2.99
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

6-methoxy-3-methyl-4-(2-phenylethylsulfanyl)-2H-pyrazolo[3,4-b]quinoline
CID 15285183
2-[1-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)amino]ethoxy]ethanol
CID 155250787
2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
CID 82023699
(2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid
CID 40900142
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923211
1-(6-methoxy-4-methylquinolin-2-yl)ethanone
CID 82576202
[4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
CID 66890977
3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
CID 45278771
2-[[4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923212
(E)-but-2-enedioic acid;1-(5-methoxy-2H-indazol-3-yl)propan-2-amine
CID 70287691
4-chloro-6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinoline
CID 71741582
ethane;6-methoxy-3-methyl-2H-indazole
CID 142896061

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid (CID 22417969) is 2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid is COc1ccc2nc3n[nH]c(C)c3c(SC(C)C(=O)O)c2c1.
What is the InChIKey of 2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid?
The InChIKey is SDWCUNHOTYHMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-7-12-13(22-8(2)15(19)20)10-6-9(21-3)4-5-11(10)16-14(12)18-17-7/h4-6,8H,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid?
2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 22417969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).