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

C28H23NO3S — CID 126751083

IUPAC8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(O[C@H](C)c4ccccc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C28H23NO3S/c1-16-13-14-23(32-18(3)19-9-5-4-6-10-19)25-21(28(30)31)15-22(29-26(16)25)27-17(2)20-11-7-8-12-24(20)33-27/h4-15,18H,1-3H3,(H,30,31)/t18-/m1/s1
InChIKeyWQFNDGBHIQEBBQ-GOSISDBHSA-N
MW453.56 g/mol
LogP7.57
Rot. Bonds5

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

8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid (PubChem CID 126751083) has the molecular formula C28H23NO3S and a molecular weight of 453.56 g/mol. Its IUPAC name is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid
PubChem CID126751083
Molecular FormulaC28H23NO3S
Molecular Weight453.56 g/mol
Exact Mass453.14
IUPAC Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(O[C@H](C)c4ccccc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C28H23NO3S/c1-16-13-14-23(32-18(3)19-9-5-4-6-10-19)25-21(28(30)31)15-22(29-26(16)25)27-17(2)20-11-7-8-12-24(20)33-27/h4-15,18H,1-3H3,(H,30,31)/t18-/m1/s1
InChIKeyWQFNDGBHIQEBBQ-GOSISDBHSA-N
XLogP7.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid (CID 126751083) is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)c4ccccc4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid?
The InChIKey is WQFNDGBHIQEBBQ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H23NO3S/c1-16-13-14-23(32-18(3)19-9-5-4-6-10-19)25-21(28(30)31)15-22(29-26(16)25)27-17(2)20-11-7-8-12-24(20)33-27/h4-15,18H,1-3H3,(H,30,31)/t18-/m1/s1.
What are the key properties of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid?
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid has a molecular weight of 453.56 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-phenylethoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 126751083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).