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

C27H20FNO3S — CID 126750968

IUPAC5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCc4ccc(F)cc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C27H20FNO3S/c1-15-7-12-22(32-14-17-8-10-18(28)11-9-17)24-20(27(30)31)13-21(29-25(15)24)26-16(2)19-5-3-4-6-23(19)33-26/h3-13H,14H2,1-2H3,(H,30,31)
InChIKeyDBTFJIJBHULFJR-UHFFFAOYSA-N
MW457.53 g/mol
LogP7.15
Rot. Bonds5

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

5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (PubChem CID 126750968) has the molecular formula C27H20FNO3S and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
PubChem CID126750968
Molecular FormulaC27H20FNO3S
Molecular Weight457.53 g/mol
Exact Mass457.11
IUPAC Name5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCc4ccc(F)cc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C27H20FNO3S/c1-15-7-12-22(32-14-17-8-10-18(28)11-9-17)24-20(27(30)31)13-21(29-25(15)24)26-16(2)19-5-3-4-6-23(19)33-26/h3-13H,14H2,1-2H3,(H,30,31)
InChIKeyDBTFJIJBHULFJR-UHFFFAOYSA-N
XLogP7.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (CID 126750968) is 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(OCc4ccc(F)cc4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The InChIKey is DBTFJIJBHULFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNO3S/c1-15-7-12-22(32-14-17-8-10-18(28)11-9-17)24-20(27(30)31)13-21(29-25(15)24)26-16(2)19-5-3-4-6-23(19)33-26/h3-13H,14H2,1-2H3,(H,30,31).
What are the key properties of 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 126750968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).