4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline

C17H18N2O3S — CID 171536462

IUPAC4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline
SMILESC/C=C\S/C(=C\C)c1cc(OCC)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C17H18N2O3S/c1-4-9-23-17(5-2)15-11-16(22-6-3)13-10-12(19(20)21)7-8-14(13)18-15/h4-5,7-11H,6H2,1-3H3/b9-4-,17-5-
InChIKeyIUEKNUXMUPFXGY-NTXGSZNISA-N
MW330.41 g/mol
LogP5.17
Rot. Bonds6

About 4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline

4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline (PubChem CID 171536462) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline.

Molecular Properties

Compound Name4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline
PubChem CID171536462
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline
SMILESC/C=C\S/C(=C\C)c1cc(OCC)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C17H18N2O3S/c1-4-9-23-17(5-2)15-11-16(22-6-3)13-10-12(19(20)21)7-8-14(13)18-15/h4-5,7-11H,6H2,1-3H3/b9-4-,17-5-
InChIKeyIUEKNUXMUPFXGY-NTXGSZNISA-N
XLogP5.17
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
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

4-methoxy-6-nitroquinoline-2-carboxylic acid
CID 676850
2-chloro-6-nitro-4-propoxyquinoline
CID 155587986
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 135573698
methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate
CID 46507429
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
(6-nitro-2-phenylquinolin-4-yl) N,N-diethylcarbamate
CID 21283644
3-ethoxy-5-nitro-1-benzothiophene
CID 119081996
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
CID 139673192

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline?
The IUPAC name of 4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline (CID 171536462) is 4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline.
What is the SMILES notation for 4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline?
The canonical SMILES for 4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline is C/C=C\S/C(=C\C)c1cc(OCC)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline?
The InChIKey is IUEKNUXMUPFXGY-NTXGSZNISA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-4-9-23-17(5-2)15-11-16(22-6-3)13-10-12(19(20)21)7-8-14(13)18-15/h4-5,7-11H,6H2,1-3H3/b9-4-,17-5-.
What are the key properties of 4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline?
4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline has a molecular weight of 330.41 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-nitro-2-[(Z)-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]quinoline is sourced from PubChem (CID 171536462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).