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

C29H22F3NO5S2 — CID 129027574

IUPAC8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-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
InChIInChI=1S/C29H22F3NO5S2/c1-15-8-13-23(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/h4-14,17H,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyVWFUQQPROFSSCW-KRWDZBQOSA-N
MW585.63 g/mol
LogP7.87
Rot. Bonds6

About 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-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid (PubChem CID 129027574) has the molecular formula C29H22F3NO5S2 and a molecular weight of 585.63 g/mol. Its IUPAC name is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-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-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid
PubChem CID129027574
Molecular FormulaC29H22F3NO5S2
Molecular Weight585.63 g/mol
Exact Mass585.09
IUPAC Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-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
InChIInChI=1S/C29H22F3NO5S2/c1-15-8-13-23(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/h4-14,17H,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyVWFUQQPROFSSCW-KRWDZBQOSA-N
XLogP7.87
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid (CID 129027574) is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-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-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-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.
What is the InChIKey of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid?
The InChIKey is VWFUQQPROFSSCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H22F3NO5S2/c1-15-8-13-23(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/h4-14,17H,1-3H3,(H,34,35)/t17-/m0/s1.
What are the key properties of 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-[(1S)-1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid has a molecular weight of 585.63 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 129027574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).