2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile

C14H14N4O3S — CID 133321647

IUPAC2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
SMILESCS(=O)CCCNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H14N4O3S/c1-22(21)6-2-5-16-14-7-10(9-15)12-8-11(18(19)20)3-4-13(12)17-14/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)
InChIKeyUMOKNNQXOIDIIX-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.20
Rot. Bonds6

About 2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile

2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile (PubChem CID 133321647) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
PubChem CID133321647
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
SMILESCS(=O)CCCNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C14H14N4O3S/c1-22(21)6-2-5-16-14-7-10(9-15)12-8-11(18(19)20)3-4-13(12)17-14/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)
InChIKeyUMOKNNQXOIDIIX-UHFFFAOYSA-N
XLogP2.20
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile
CID 115637217
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile
CID 133310462
6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
CID 133310476
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile
CID 115620988
2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile
CID 133319514
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
2-[[2-(furan-2-yl)-2-hydroxypropyl]amino]-6-nitroquinoline-4-carbonitrile
CID 133323786

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile (CID 133321647) is 2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile is CS(=O)CCCNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile?
The InChIKey is UMOKNNQXOIDIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-22(21)6-2-5-16-14-7-10(9-15)12-8-11(18(19)20)3-4-13(12)17-14/h3-4,7-8H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile?
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile has a molecular weight of 318.36 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133321647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).