8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid

C21H16N2O3S — CID 166690718

IUPAC8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid
SMILESCCc1ccc(N=O)c2c(C(=O)O)cc(-c3sc4ccccc4c3C)nc12
InChIInChI=1S/C21H16N2O3S/c1-3-12-8-9-15(23-26)18-14(21(24)25)10-16(22-19(12)18)20-11(2)13-6-4-5-7-17(13)27-20/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyNASVLGYIDQIXLL-UHFFFAOYSA-N
MW376.44 g/mol
LogP6.08
Rot. Bonds4

About 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid

8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid (PubChem CID 166690718) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid
PubChem CID166690718
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid
SMILESCCc1ccc(N=O)c2c(C(=O)O)cc(-c3sc4ccccc4c3C)nc12
InChIInChI=1S/C21H16N2O3S/c1-3-12-8-9-15(23-26)18-14(21(24)25)10-16(22-19(12)18)20-11(2)13-6-4-5-7-17(13)27-20/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyNASVLGYIDQIXLL-UHFFFAOYSA-N
XLogP6.08
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid
CID 129027767
5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 126750883
5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 129027582
5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 145293222
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R,2R)-2-methylcyclohexyl]oxyquinoline-4-carboxylic acid
CID 135350924
5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
CID 157083102
5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
CID 129028039
2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
CID 146345626
5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 16643878
8-ethyl-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3497409
sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate
CID 126750942
2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid
CID 129027744

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid?
The IUPAC name of 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid (CID 166690718) is 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid.
What is the SMILES notation for 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid?
The canonical SMILES for 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid is CCc1ccc(N=O)c2c(C(=O)O)cc(-c3sc4ccccc4c3C)nc12.
What is the InChIKey of 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid?
The InChIKey is NASVLGYIDQIXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-3-12-8-9-15(23-26)18-14(21(24)25)10-16(22-19(12)18)20-11(2)13-6-4-5-7-17(13)27-20/h4-10H,3H2,1-2H3,(H,24,25).
What are the key properties of 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid?
8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid has a molecular weight of 376.44 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-nitrosoquinoline-4-carboxylic acid is sourced from PubChem (CID 166690718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).