1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C24H23FN4O4S — CID 175039660

IUPAC1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCCSc1c(N2CCNCC2)c(F)cc2cc(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)c[n+]([O-])c12
InChIInChI=1S/C24H23FN4O4S/c1-2-34-24-22-17(14-20(25)23(24)27-11-9-26-10-12-27)13-18(15-28(22)31)21(30)8-5-16-3-6-19(7-4-16)29(32)33/h3-8,13-15,26H,2,9-12H2,1H3
InChIKeyNDNOYTZWKWHDOI-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.94
Rot. Bonds7

About 1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one

1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 175039660) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID175039660
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Name1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCCSc1c(N2CCNCC2)c(F)cc2cc(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)c[n+]([O-])c12
InChIInChI=1S/C24H23FN4O4S/c1-2-34-24-22-17(14-20(25)23(24)27-11-9-26-10-12-27)13-18(15-28(22)31)21(30)8-5-16-3-6-19(7-4-16)29(32)33/h3-8,13-15,26H,2,9-12H2,1H3
InChIKeyNDNOYTZWKWHDOI-UHFFFAOYSA-N
XLogP3.94
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 175039660) is 1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one is CCSc1c(N2CCNCC2)c(F)cc2cc(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)c[n+]([O-])c12.
What is the InChIKey of 1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is NDNOYTZWKWHDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-2-34-24-22-17(14-20(25)23(24)27-11-9-26-10-12-27)13-18(15-28(22)31)21(30)8-5-16-3-6-19(7-4-16)29(32)33/h3-8,13-15,26H,2,9-12H2,1H3.
What are the key properties of 1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 482.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-ethylsulfanyl-6-fluoro-1-oxido-7-piperazin-1-ylquinolin-1-ium-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 175039660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).