8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid

C27H27NO3S — CID 126751035

IUPAC8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(O[C@H]4CCC[C@@H](C)C4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C27H27NO3S/c1-15-7-6-8-18(13-15)31-22-12-11-16(2)25-24(22)20(27(29)30)14-21(28-25)26-17(3)19-9-4-5-10-23(19)32-26/h4-5,9-12,14-15,18H,6-8,13H2,1-3H3,(H,29,30)/t15-,18+/m1/s1
InChIKeyLPIDLHTXHKLISE-QAPCUYQASA-N
MW445.58 g/mol
LogP7.39
Rot. Bonds4

About 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid

8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid (PubChem CID 126751035) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid
PubChem CID126751035
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(O[C@H]4CCC[C@@H](C)C4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C27H27NO3S/c1-15-7-6-8-18(13-15)31-22-12-11-16(2)25-24(22)20(27(29)30)14-21(28-25)26-17(3)19-9-4-5-10-23(19)32-26/h4-5,9-12,14-15,18H,6-8,13H2,1-3H3,(H,29,30)/t15-,18+/m1/s1
InChIKeyLPIDLHTXHKLISE-QAPCUYQASA-N
XLogP7.39
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 57.39
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-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid (CID 126751035) is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid.
What is the SMILES notation for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(O[C@H]4CCC[C@@H](C)C4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
The InChIKey is LPIDLHTXHKLISE-QAPCUYQASA-N. The full InChI is InChI=1S/C27H27NO3S/c1-15-7-6-8-18(13-15)31-22-12-11-16(2)25-24(22)20(27(29)30)14-21(28-25)26-17(3)19-9-4-5-10-23(19)32-26/h4-5,9-12,14-15,18H,6-8,13H2,1-3H3,(H,29,30)/t15-,18+/m1/s1.
What are the key properties of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid has a molecular weight of 445.58 g/mol, XLogP of 7.39, 4 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-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid is sourced from PubChem (CID 126751035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).