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

C28H20N2O3S — CID 126750883

IUPAC5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCc4ccccc4C#N)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C28H20N2O3S/c1-16-11-12-23(33-15-19-8-4-3-7-18(19)14-29)25-21(28(31)32)13-22(30-26(16)25)27-17(2)20-9-5-6-10-24(20)34-27/h3-13H,15H2,1-2H3,(H,31,32)
InChIKeyVEOBGLVPSRAQCF-UHFFFAOYSA-N
MW464.55 g/mol
LogP6.88
Rot. Bonds5

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

5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (PubChem CID 126750883) has the molecular formula C28H20N2O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
PubChem CID126750883
Molecular FormulaC28H20N2O3S
Molecular Weight464.55 g/mol
Exact Mass464.12
IUPAC Name5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OCc4ccccc4C#N)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C28H20N2O3S/c1-16-11-12-23(33-15-19-8-4-3-7-18(19)14-29)25-21(28(31)32)13-22(30-26(16)25)27-17(2)20-9-5-6-10-24(20)34-27/h3-13H,15H2,1-2H3,(H,31,32)
InChIKeyVEOBGLVPSRAQCF-UHFFFAOYSA-N
XLogP6.88
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (CID 126750883) is 5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(OCc4ccccc4C#N)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The InChIKey is VEOBGLVPSRAQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O3S/c1-16-11-12-23(33-15-19-8-4-3-7-18(19)14-29)25-21(28(31)32)13-22(30-26(16)25)27-17(2)20-9-5-6-10-24(20)34-27/h3-13H,15H2,1-2H3,(H,31,32).
What are the key properties of 5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid has a molecular weight of 464.55 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 126750883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).