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

C27H21NO3S — CID 126751029

IUPAC2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid
SMILESCc1ccc(OCCc2ccccc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C27H21NO3S/c1-17-11-12-23(31-14-13-18-7-3-2-4-8-18)25-20(27(29)30)15-22(28-26(17)25)21-16-32-24-10-6-5-9-19(21)24/h2-12,15-16H,13-14H2,1H3,(H,29,30)
InChIKeyVWAJSFCUNMHTIO-UHFFFAOYSA-N
MW439.54 g/mol
LogP6.74
Rot. Bonds6

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

2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid (PubChem CID 126751029) 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-(2-phenylethoxy)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid
PubChem CID126751029
Molecular FormulaC27H21NO3S
Molecular Weight439.54 g/mol
Exact Mass439.12
IUPAC Name2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid
SMILESCc1ccc(OCCc2ccccc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C27H21NO3S/c1-17-11-12-23(31-14-13-18-7-3-2-4-8-18)25-20(27(29)30)15-22(28-26(17)25)21-16-32-24-10-6-5-9-19(21)24/h2-12,15-16H,13-14H2,1H3,(H,29,30)
InChIKeyVWAJSFCUNMHTIO-UHFFFAOYSA-N
XLogP6.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid (CID 126751029) is 2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid is Cc1ccc(OCCc2ccccc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid?
The InChIKey is VWAJSFCUNMHTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3S/c1-17-11-12-23(31-14-13-18-7-3-2-4-8-18)25-20(27(29)30)15-22(28-26(17)25)21-16-32-24-10-6-5-9-19(21)24/h2-12,15-16H,13-14H2,1H3,(H,29,30).
What are the key properties of 2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-8-methyl-5-(2-phenylethoxy)quinoline-4-carboxylic acid has a molecular weight of 439.54 g/mol, XLogP of 6.74, 6 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-(2-phenylethoxy)quinoline-4-carboxylic acid is sourced from PubChem (CID 126751029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).