2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid

C25H18N2O4S — CID 6216959

IUPAC2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid
SMILESCc1ccc(Sc2ccc(/C=C/c3cc(C(=O)O)c4ccccc4n3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H18N2O4S/c1-16-6-11-19(12-7-16)32-24-13-9-17(14-23(24)27(30)31)8-10-18-15-21(25(28)29)20-4-2-3-5-22(20)26-18/h2-15H,1H3,(H,28,29)/b10-8+
InChIKeyPAPWNZOKTLBXAE-CSKARUKUSA-N
MW442.50 g/mol
LogP6.47
Rot. Bonds6

About 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid

2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid (PubChem CID 6216959) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid
PubChem CID6216959
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC Name2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid
SMILESCc1ccc(Sc2ccc(/C=C/c3cc(C(=O)O)c4ccccc4n3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H18N2O4S/c1-16-6-11-19(12-7-16)32-24-13-9-17(14-23(24)27(30)31)8-10-18-15-21(25(28)29)20-4-2-3-5-22(20)26-18/h2-15H,1H3,(H,28,29)/b10-8+
InChIKeyPAPWNZOKTLBXAE-CSKARUKUSA-N
XLogP6.47
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 56.47
H-Bond Donors ≤ 51
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

2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 9446901
2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid
CID 16959770
2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 4833785
1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 3334638
4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126354425
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537
2-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 7720796
1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 5186805
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 4779971
2-[(E)-2-thiophen-3-ylethenyl]quinoline-4-carboxylic acid
CID 6299494
2-[2-[4-(N-phenylanilino)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 3875764

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid (CID 6216959) is 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid is Cc1ccc(Sc2ccc(/C=C/c3cc(C(=O)O)c4ccccc4n3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid?
The InChIKey is PAPWNZOKTLBXAE-CSKARUKUSA-N. The full InChI is InChI=1S/C25H18N2O4S/c1-16-6-11-19(12-7-16)32-24-13-9-17(14-23(24)27(30)31)8-10-18-15-21(25(28)29)20-4-2-3-5-22(20)26-18/h2-15H,1H3,(H,28,29)/b10-8+.
What are the key properties of 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid?
2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 6216959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).