8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid

C87H69F6N3O15S6 — CID 165051512

IUPAC8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(O[C@@H](C)c4ccc(S(=O)(=O)C(F)(F)F)cc4)ccc(C)c3n2)sc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(O[C@@H](C)c4ccc(S(C)(=O)=O)cc4)ccc(C)c3n2)sc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)c4ccc(S(=O)(=O)C(F)(F)F)cc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/2C29H22F3NO5S2.C29H25NO5S2/c2*1-15-8-13-23(38-17(3)18-9-11-19(12-10-18)40(36,37)29(30,31)32)25-21(28(34)35)14-22(33-26(15)25)27-16(2)20-6-4-5-7-24(20)39-27;1-16-9-14-24(35-18(3)19-10-12-20(13-11-19)37(4,33)34)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-7-5-6-8-25(21)36-28/h2*4-14,17H,1-3H3,(H,34,35);5-15,18H,1-4H3,(H,31,32)/t2*17-;18-/m100/s1
InChIKeyPSTRKXMUVMGOOI-IWCYYOQGSA-N
MW1702.90 g/mol
LogP22.71
Rot. Bonds18

About 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid

8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid (PubChem CID 165051512) has the molecular formula C87H69F6N3O15S6 and a molecular weight of 1702.90 g/mol. Its IUPAC name is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid
PubChem CID165051512
Molecular FormulaC87H69F6N3O15S6
Molecular Weight1702.90 g/mol
Exact Mass1701.30
IUPAC Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(O[C@@H](C)c4ccc(S(=O)(=O)C(F)(F)F)cc4)ccc(C)c3n2)sc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(O[C@@H](C)c4ccc(S(C)(=O)=O)cc4)ccc(C)c3n2)sc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)c4ccc(S(=O)(=O)C(F)(F)F)cc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/2C29H22F3NO5S2.C29H25NO5S2/c2*1-15-8-13-23(38-17(3)18-9-11-19(12-10-18)40(36,37)29(30,31)32)25-21(28(34)35)14-22(33-26(15)25)27-16(2)20-6-4-5-7-24(20)39-27;1-16-9-14-24(35-18(3)19-10-12-20(13-11-19)37(4,33)34)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-7-5-6-8-25(21)36-28/h2*4-14,17H,1-3H3,(H,34,35);5-15,18H,1-4H3,(H,31,32)/t2*17-;18-/m100/s1
InChIKeyPSTRKXMUVMGOOI-IWCYYOQGSA-N
XLogP22.71
TPSA280.68 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001702.90
LogP ≤ 522.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid (CID 165051512) is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(O[C@@H](C)c4ccc(S(=O)(=O)C(F)(F)F)cc4)ccc(C)c3n2)sc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(O[C@@H](C)c4ccc(S(C)(=O)=O)cc4)ccc(C)c3n2)sc2ccccc12.Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)c4ccc(S(=O)(=O)C(F)(F)F)cc4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid?
The InChIKey is PSTRKXMUVMGOOI-IWCYYOQGSA-N. The full InChI is InChI=1S/2C29H22F3NO5S2.C29H25NO5S2/c2*1-15-8-13-23(38-17(3)18-9-11-19(12-10-18)40(36,37)29(30,31)32)25-21(28(34)35)14-22(33-26(15)25)27-16(2)20-6-4-5-7-24(20)39-27;1-16-9-14-24(35-18(3)19-10-12-20(13-11-19)37(4,33)34)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-7-5-6-8-25(21)36-28/h2*4-14,17H,1-3H3,(H,34,35);5-15,18H,1-4H3,(H,31,32)/t2*17-;18-/m100/s1.
What are the key properties of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid?
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid has a molecular weight of 1702.90 g/mol, XLogP of 22.71, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid;8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 165051512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).