2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid

C14H14N2O4S — CID 102713981

IUPAC2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid
SMILESCCC(Sc1ccc([N+](=O)[O-])c2cnc(C)cc12)C(=O)O
InChIInChI=1S/C14H14N2O4S/c1-3-12(14(17)18)21-13-5-4-11(16(19)20)10-7-15-8(2)6-9(10)13/h4-7,12H,3H2,1-2H3,(H,17,18)
InChIKeyPWWYCVPYMSRDGL-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.41
Rot. Bonds5

About 2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid

2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid (PubChem CID 102713981) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid
PubChem CID102713981
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid
SMILESCCC(Sc1ccc([N+](=O)[O-])c2cnc(C)cc12)C(=O)O
InChIInChI=1S/C14H14N2O4S/c1-3-12(14(17)18)21-13-5-4-11(16(19)20)10-7-15-8(2)6-9(10)13/h4-7,12H,3H2,1-2H3,(H,17,18)
InChIKeyPWWYCVPYMSRDGL-UHFFFAOYSA-N
XLogP3.41
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 102713978
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355005
2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
CID 105354884
2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
CID 105355052
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
CID 106231633
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid?
The IUPAC name of 2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid (CID 102713981) is 2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid is CCC(Sc1ccc([N+](=O)[O-])c2cnc(C)cc12)C(=O)O.
What is the InChIKey of 2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid?
The InChIKey is PWWYCVPYMSRDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-3-12(14(17)18)21-13-5-4-11(16(19)20)10-7-15-8(2)6-9(10)13/h4-7,12H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid?
2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid has a molecular weight of 306.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid is sourced from PubChem (CID 102713981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).