2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid

C27H21NO3S — CID 129027666

IUPAC2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
SMILESCc1ccc(O[C@@H](C)c2ccccc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C27H21NO3S/c1-16-12-13-23(31-17(2)18-8-4-3-5-9-18)25-20(27(29)30)14-22(28-26(16)25)21-15-32-24-11-7-6-10-19(21)24/h3-15,17H,1-2H3,(H,29,30)/t17-/m0/s1
InChIKeyBBYOWLNBIVXMQP-KRWDZBQOSA-N
MW439.54 g/mol
LogP7.26
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid

2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid (PubChem CID 129027666) has the molecular formula C27H21NO3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
PubChem CID129027666
Molecular FormulaC27H21NO3S
Molecular Weight439.54 g/mol
Exact Mass439.12
IUPAC Name2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
SMILESCc1ccc(O[C@@H](C)c2ccccc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C27H21NO3S/c1-16-12-13-23(31-17(2)18-8-4-3-5-9-18)25-20(27(29)30)14-22(28-26(16)25)21-15-32-24-11-7-6-10-19(21)24/h3-15,17H,1-2H3,(H,29,30)/t17-/m0/s1
InChIKeyBBYOWLNBIVXMQP-KRWDZBQOSA-N
XLogP7.26
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid
CID 129027713
8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
CID 129027681
5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 129027582
2-indolizin-2-yl-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid;2-indolizin-2-yl-8-methyl-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid;8-methyl-5-[(1R)-1-phenylethoxy]-2-pyrazolo[1,5-a]pyridin-2-ylquinoline-4-carboxylic acid
CID 164974583
5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027766
N-(benzenesulfonyl)-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide
CID 166972707
5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
CID 157083102
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
sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
CID 140923710
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid
CID 129027767
5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 145293222
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate
CID 135350967

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid (CID 129027666) is 2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid is Cc1ccc(O[C@@H](C)c2ccccc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
The InChIKey is BBYOWLNBIVXMQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H21NO3S/c1-16-12-13-23(31-17(2)18-8-4-3-5-9-18)25-20(27(29)30)14-22(28-26(16)25)21-15-32-24-11-7-6-10-19(21)24/h3-15,17H,1-2H3,(H,29,30)/t17-/m0/s1.
What are the key properties of 2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid has a molecular weight of 439.54 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 129027666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).