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

C14H14N2O4S — CID 102713978

IUPAC2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
SMILESCc1cc2c(SCC(C)C(=O)O)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C14H14N2O4S/c1-8(14(17)18)7-21-13-4-3-12(16(19)20)11-6-15-9(2)5-10(11)13/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyHRQMBNHEAUGNMN-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.26
Rot. Bonds5

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

2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid (PubChem CID 102713978) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
PubChem CID102713978
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
SMILESCc1cc2c(SCC(C)C(=O)O)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C14H14N2O4S/c1-8(14(17)18)7-21-13-4-3-12(16(19)20)11-6-15-9(2)5-10(11)13/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyHRQMBNHEAUGNMN-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
2-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylbutanoic acid
CID 102713981
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
CID 82991240
2-methyl-3-[methyl-(3-methyl-8-nitroisoquinolin-5-yl)amino]propanenitrile
CID 102713971
3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine
CID 107748011
propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
CID 133353880
2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107768334
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314
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-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid (CID 102713978) is 2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid is Cc1cc2c(SCC(C)C(=O)O)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
The InChIKey is HRQMBNHEAUGNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-8(14(17)18)7-21-13-4-3-12(16(19)20)11-6-15-9(2)5-10(11)13/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid?
2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid has a molecular weight of 306.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid is sourced from PubChem (CID 102713978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).