1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one

C22H22N4O4S — CID 46254020

IUPAC1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
SMILESCn1c(=O)cc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21
InChIInChI=1S/C22H22N4O4S/c1-23-19-5-3-2-4-18(19)20(14-21(23)27)31-15-22(28)25-12-10-24(11-13-25)16-6-8-17(9-7-16)26(29)30/h2-9,14H,10-13,15H2,1H3
InChIKeyYJSTYEATUIMNQA-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.89
Rot. Bonds5

About 1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one

1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one (PubChem CID 46254020) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
PubChem CID46254020
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
SMILESCn1c(=O)cc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21
InChIInChI=1S/C22H22N4O4S/c1-23-19-5-3-2-4-18(19)20(14-21(23)27)31-15-22(28)25-12-10-24(11-13-25)16-6-8-17(9-7-16)26(29)30/h2-9,14H,10-13,15H2,1H3
InChIKeyYJSTYEATUIMNQA-UHFFFAOYSA-N
XLogP2.89
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
CID 3236276
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-methylquinolin-2-one
CID 20856501
2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 5070032
1-ethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 20864364
2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 34146752
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
CID 43949428

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one?
The IUPAC name of 1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one (CID 46254020) is 1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one.
What is the SMILES notation for 1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one?
The canonical SMILES for 1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one is Cn1c(=O)cc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21.
What is the InChIKey of 1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one?
The InChIKey is YJSTYEATUIMNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-23-19-5-3-2-4-18(19)20(14-21(23)27)31-15-22(28)25-12-10-24(11-13-25)16-6-8-17(9-7-16)26(29)30/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one?
1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one has a molecular weight of 438.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one is sourced from PubChem (CID 46254020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).