ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline

C16H16N4O2S — CID 144616660

IUPACethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline
SMILESCC.Cc1ccnc(Sc2ccc([N+](=O)[O-])c3cccnc23)n1
InChIInChI=1S/C14H10N4O2S.C2H6/c1-9-6-8-16-14(17-9)21-12-5-4-11(18(19)20)10-3-2-7-15-13(10)12;1-2/h2-8H,1H3;1-2H3
InChIKeyGUHZOZNOQNMNMJ-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.42
Rot. Bonds3

About ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline

ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline (PubChem CID 144616660) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline.

Molecular Properties

Compound Nameethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline
PubChem CID144616660
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline
SMILESCC.Cc1ccnc(Sc2ccc([N+](=O)[O-])c3cccnc23)n1
InChIInChI=1S/C14H10N4O2S.C2H6/c1-9-6-8-16-14(17-9)21-12-5-4-11(18(19)20)10-3-2-7-15-13(10)12;1-2/h2-8H,1H3;1-2H3
InChIKeyGUHZOZNOQNMNMJ-UHFFFAOYSA-N
XLogP4.42
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
CID 133428141
5-methylsulfanyl-8-nitroquinoline
CID 75480915
4-(5-nitroquinolin-8-yl)sulfanylquinazoline
CID 3025180
N,N-diethyl-4-(4-methylpyrimidin-2-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 9332483
3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol
CID 79683275
4-(4-methylpyrimidin-2-yl)sulfanylnaphthalen-1-ol
CID 112596177
aniline;5-nitroquinolin-8-ol
CID 90427564
8-cyclohexylsulfanyl-5-nitroquinoline
CID 154835587
benzene;5-nitroquinolin-8-ol;ruthenium(2+);chloride
CID 51353266
5-nitroquinoline-8-carboxylic acid
CID 15405331
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294

Frequently Asked Questions

What is the IUPAC name of ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline?
The IUPAC name of ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline (CID 144616660) is ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline.
What is the SMILES notation for ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline?
The canonical SMILES for ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline is CC.Cc1ccnc(Sc2ccc([N+](=O)[O-])c3cccnc23)n1.
What is the InChIKey of ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline?
The InChIKey is GUHZOZNOQNMNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S.C2H6/c1-9-6-8-16-14(17-9)21-12-5-4-11(18(19)20)10-3-2-7-15-13(10)12;1-2/h2-8H,1H3;1-2H3.
What are the key properties of ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline?
ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline has a molecular weight of 328.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline is sourced from PubChem (CID 144616660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).