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

C28H29NO3S — CID 126751224

IUPAC8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid
SMILESCCc1ccc(O[C@H]2CCC[C@@H](C)C2)c2c(C(=O)O)cc(-c3sc4ccccc4c3C)nc12
InChIInChI=1S/C28H29NO3S/c1-4-18-12-13-23(32-19-9-7-8-16(2)14-19)25-21(28(30)31)15-22(29-26(18)25)27-17(3)20-10-5-6-11-24(20)33-27/h5-6,10-13,15-16,19H,4,7-9,14H2,1-3H3,(H,30,31)/t16-,19+/m1/s1
InChIKeyBGVCRXGUIPMMKA-APWZRJJASA-N
MW459.61 g/mol
LogP7.64
Rot. Bonds5

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

8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid (PubChem CID 126751224) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid
PubChem CID126751224
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid
SMILESCCc1ccc(O[C@H]2CCC[C@@H](C)C2)c2c(C(=O)O)cc(-c3sc4ccccc4c3C)nc12
InChIInChI=1S/C28H29NO3S/c1-4-18-12-13-23(32-19-9-7-8-16(2)14-19)25-21(28(30)31)15-22(29-26(18)25)27-17(3)20-10-5-6-11-24(20)33-27/h5-6,10-13,15-16,19H,4,7-9,14H2,1-3H3,(H,30,31)/t16-,19+/m1/s1
InChIKeyBGVCRXGUIPMMKA-APWZRJJASA-N
XLogP7.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
The IUPAC name of 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid (CID 126751224) is 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid.
What is the SMILES notation for 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
The canonical SMILES for 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid is CCc1ccc(O[C@H]2CCC[C@@H](C)C2)c2c(C(=O)O)cc(-c3sc4ccccc4c3C)nc12.
What is the InChIKey of 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
The InChIKey is BGVCRXGUIPMMKA-APWZRJJASA-N. The full InChI is InChI=1S/C28H29NO3S/c1-4-18-12-13-23(32-19-9-7-8-16(2)14-19)25-21(28(30)31)15-22(29-26(18)25)27-17(3)20-10-5-6-11-24(20)33-27/h5-6,10-13,15-16,19H,4,7-9,14H2,1-3H3,(H,30,31)/t16-,19+/m1/s1.
What are the key properties of 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid has a molecular weight of 459.61 g/mol, XLogP of 7.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S,3R)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid is sourced from PubChem (CID 126751224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).