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

C27H27NO3S — CID 126751173

IUPAC2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid
SMILESCCc1ccc(O[C@H]2CCC[C@H](C)C2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C27H27NO3S/c1-3-17-11-12-23(31-18-8-6-7-16(2)13-18)25-20(27(29)30)14-22(28-26(17)25)21-15-32-24-10-5-4-9-19(21)24/h4-5,9-12,14-16,18H,3,6-8,13H2,1-2H3,(H,29,30)/t16-,18-/m0/s1
InChIKeyZARZZJCBMZSPNB-WMZOPIPTSA-N
MW445.58 g/mol
LogP7.33
Rot. Bonds5

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

2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid (PubChem CID 126751173) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid
PubChem CID126751173
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid
SMILESCCc1ccc(O[C@H]2CCC[C@H](C)C2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C27H27NO3S/c1-3-17-11-12-23(31-18-8-6-7-16(2)13-18)25-20(27(29)30)14-22(28-26(17)25)21-15-32-24-10-5-4-9-19(21)24/h4-5,9-12,14-16,18H,3,6-8,13H2,1-2H3,(H,29,30)/t16-,18-/m0/s1
InChIKeyZARZZJCBMZSPNB-WMZOPIPTSA-N
XLogP7.33
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid (CID 126751173) is 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid is CCc1ccc(O[C@H]2CCC[C@H](C)C2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
The InChIKey is ZARZZJCBMZSPNB-WMZOPIPTSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-3-17-11-12-23(31-18-8-6-7-16(2)13-18)25-20(27(29)30)14-22(28-26(17)25)21-15-32-24-10-5-4-9-19(21)24/h4-5,9-12,14-16,18H,3,6-8,13H2,1-2H3,(H,29,30)/t16-,18-/m0/s1.
What are the key properties of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid has a molecular weight of 445.58 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(1S,3S)-3-methylcyclohexyl]oxyquinoline-4-carboxylic acid is sourced from PubChem (CID 126751173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).