2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline

C23H24N4O3S — CID 142981829

IUPAC2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline
SMILESCOc1nc2ccccc2cc1/C=C/c1cc(CN2CCN(S)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N4O3S/c1-30-23-20(15-18-4-2-3-5-21(18)24-23)8-7-19-14-17(6-9-22(19)27(28)29)16-25-10-12-26(31)13-11-25/h2-9,14-15,31H,10-13,16H2,1H3/b8-7+
InChIKeyTYUVAIGYSOKWKL-BQYQJAHWSA-N
MW436.54 g/mol
LogP4.28
Rot. Bonds6

About 2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline

2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline (PubChem CID 142981829) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline
PubChem CID142981829
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline
SMILESCOc1nc2ccccc2cc1/C=C/c1cc(CN2CCN(S)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N4O3S/c1-30-23-20(15-18-4-2-3-5-21(18)24-23)8-7-19-14-17(6-9-22(19)27(28)29)16-25-10-12-26(31)13-11-25/h2-9,14-15,31H,10-13,16H2,1H3/b8-7+
InChIKeyTYUVAIGYSOKWKL-BQYQJAHWSA-N
XLogP4.28
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-[(E)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethenyl]quinoline
CID 11271626
2-methoxy-3-[(E)-2-(5-methyl-2-nitrophenyl)ethenyl]quinoline
CID 11738716
3-[(E)-2-(5-chloro-2-nitrophenyl)ethenyl]-2-methoxyquinoline
CID 11405090
2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline
CID 11189704
1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanol
CID 142981837
2-chloro-1-(2-methoxyquinolin-3-yl)-2-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-nitrophenyl]ethanone
CID 11168580
ethane;2-methoxy-3-[5-[(4-sulfanylpiperazin-1-yl)methyl]-1H-indol-2-yl]quinoline
CID 142981824
2-(iodomethyl)-3-[(E)-2-(5-methyl-2-nitrophenyl)ethenyl]quinoline
CID 89373275
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-methoxyquinoline
CID 56906629
1-[(3-ethenyl-4-nitrophenyl)methyl]-4-methylpiperazine
CID 163772976
(E)-3-(2-methoxyquinolin-3-yl)prop-2-enoate
CID 7042099
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline?
The IUPAC name of 2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline (CID 142981829) is 2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline.
What is the SMILES notation for 2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline?
The canonical SMILES for 2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline is COc1nc2ccccc2cc1/C=C/c1cc(CN2CCN(S)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline?
The InChIKey is TYUVAIGYSOKWKL-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-30-23-20(15-18-4-2-3-5-21(18)24-23)8-7-19-14-17(6-9-22(19)27(28)29)16-25-10-12-26(31)13-11-25/h2-9,14-15,31H,10-13,16H2,1H3/b8-7+.
What are the key properties of 2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline?
2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline has a molecular weight of 436.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(E)-2-[2-nitro-5-[(4-sulfanylpiperazin-1-yl)methyl]phenyl]ethenyl]quinoline is sourced from PubChem (CID 142981829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).