2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid

C26H25NO3S — CID 126751188

IUPAC2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc(OC2CCCCC2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C26H25NO3S/c1-2-16-12-13-22(30-17-8-4-3-5-9-17)24-19(26(28)29)14-21(27-25(16)24)20-15-31-23-11-7-6-10-18(20)23/h6-7,10-15,17H,2-5,8-9H2,1H3,(H,28,29)
InChIKeyUSSIARXEAZJMKX-UHFFFAOYSA-N
MW431.56 g/mol
LogP7.09
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid

2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid (PubChem CID 126751188) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid
PubChem CID126751188
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc(OC2CCCCC2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C26H25NO3S/c1-2-16-12-13-22(30-17-8-4-3-5-9-17)24-19(26(28)29)14-21(27-25(16)24)20-15-31-23-11-7-6-10-18(20)23/h6-7,10-15,17H,2-5,8-9H2,1H3,(H,28,29)
InChIKeyUSSIARXEAZJMKX-UHFFFAOYSA-N
XLogP7.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 57.09
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)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid (CID 126751188) is 2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid is CCc1ccc(OC2CCCCC2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid?
The InChIKey is USSIARXEAZJMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-2-16-12-13-22(30-17-8-4-3-5-9-17)24-19(26(28)29)14-21(27-25(16)24)20-15-31-23-11-7-6-10-18(20)23/h6-7,10-15,17H,2-5,8-9H2,1H3,(H,28,29).
What are the key properties of 2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid has a molecular weight of 431.56 g/mol, XLogP of 7.09, 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)-5-cyclohexyloxy-8-ethylquinoline-4-carboxylic acid is sourced from PubChem (CID 126751188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).