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

C32H24N2O3S — CID 129027403

IUPAC2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccccc2-c2cccnc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C32H24N2O3S/c1-2-20-13-14-28(37-18-22-8-3-4-10-23(22)21-9-7-15-33-17-21)30-25(32(35)36)16-27(34-31(20)30)26-19-38-29-12-6-5-11-24(26)29/h3-17,19H,2,18H2,1H3,(H,35,36)
InChIKeyWVHIHJWHCUQGBJ-UHFFFAOYSA-N
MW516.62 g/mol
LogP8.02
Rot. Bonds7

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

2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid (PubChem CID 129027403) has the molecular formula C32H24N2O3S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid
PubChem CID129027403
Molecular FormulaC32H24N2O3S
Molecular Weight516.62 g/mol
Exact Mass516.15
IUPAC Name2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccccc2-c2cccnc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C32H24N2O3S/c1-2-20-13-14-28(37-18-22-8-3-4-10-23(22)21-9-7-15-33-17-21)30-25(32(35)36)16-27(34-31(20)30)26-19-38-29-12-6-5-11-24(26)29/h3-17,19H,2,18H2,1H3,(H,35,36)
InChIKeyWVHIHJWHCUQGBJ-UHFFFAOYSA-N
XLogP8.02
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid (CID 129027403) is 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid is CCc1ccc(OCc2ccccc2-c2cccnc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid?
The InChIKey is WVHIHJWHCUQGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O3S/c1-2-20-13-14-28(37-18-22-8-3-4-10-23(22)21-9-7-15-33-17-21)30-25(32(35)36)16-27(34-31(20)30)26-19-38-29-12-6-5-11-24(26)29/h3-17,19H,2,18H2,1H3,(H,35,36).
What are the key properties of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid has a molecular weight of 516.62 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(2-pyridin-3-ylphenyl)methoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 129027403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).