2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid

C28H23NO3S — CID 126750983

IUPAC2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2cccc(C)c2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C28H23NO3S/c1-3-19-11-12-24(32-15-18-8-6-7-17(2)13-18)26-21(28(30)31)14-23(29-27(19)26)22-16-33-25-10-5-4-9-20(22)25/h4-14,16H,3,15H2,1-2H3,(H,30,31)
InChIKeyBXZODMSKMBAGQZ-UHFFFAOYSA-N
MW453.56 g/mol
LogP7.26
Rot. Bonds6

About 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid

2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid (PubChem CID 126750983) has the molecular formula C28H23NO3S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid
PubChem CID126750983
Molecular FormulaC28H23NO3S
Molecular Weight453.56 g/mol
Exact Mass453.14
IUPAC Name2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2cccc(C)c2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C28H23NO3S/c1-3-19-11-12-24(32-15-18-8-6-7-17(2)13-18)26-21(28(30)31)14-23(29-27(19)26)22-16-33-25-10-5-4-9-20(22)25/h4-14,16H,3,15H2,1-2H3,(H,30,31)
InChIKeyBXZODMSKMBAGQZ-UHFFFAOYSA-N
XLogP7.26
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 57.26
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-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid (CID 126750983) is 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid is CCc1ccc(OCc2cccc(C)c2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid?
The InChIKey is BXZODMSKMBAGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3S/c1-3-19-11-12-24(32-15-18-8-6-7-17(2)13-18)26-21(28(30)31)14-23(29-27(19)26)22-16-33-25-10-5-4-9-20(22)25/h4-14,16H,3,15H2,1-2H3,(H,30,31).
What are the key properties of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-8-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid has a molecular weight of 453.56 g/mol, XLogP of 7.26, 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-ethyl-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 126750983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).