5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid

C27H19F2NO3S — CID 126751113

IUPAC5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCc4c(F)cccc4F)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C27H19F2NO3S/c1-14-10-11-22(33-13-18-19(28)7-5-8-20(18)29)24-17(27(31)32)12-21(30-25(14)24)26-15(2)16-6-3-4-9-23(16)34-26/h3-12H,13H2,1-2H3,(H,31,32)
InChIKeyYXDOCHPLFFKJPR-UHFFFAOYSA-N
MW475.52 g/mol
LogP7.29
Rot. Bonds5

About 5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid

5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (PubChem CID 126751113) has the molecular formula C27H19F2NO3S and a molecular weight of 475.52 g/mol. Its IUPAC name is 5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
PubChem CID126751113
Molecular FormulaC27H19F2NO3S
Molecular Weight475.52 g/mol
Exact Mass475.11
IUPAC Name5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCc4c(F)cccc4F)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C27H19F2NO3S/c1-14-10-11-22(33-13-18-19(28)7-5-8-20(18)29)24-17(27(31)32)12-21(30-25(14)24)26-15(2)16-6-3-4-9-23(16)34-26/h3-12H,13H2,1-2H3,(H,31,32)
InChIKeyYXDOCHPLFFKJPR-UHFFFAOYSA-N
XLogP7.29
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (CID 126751113) is 5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(OCc4c(F)cccc4F)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The InChIKey is YXDOCHPLFFKJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2NO3S/c1-14-10-11-22(33-13-18-19(28)7-5-8-20(18)29)24-17(27(31)32)12-21(30-25(14)24)26-15(2)16-6-3-4-9-23(16)34-26/h3-12H,13H2,1-2H3,(H,31,32).
What are the key properties of 5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 126751113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).