2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid

C23H21NO3S — CID 129027713

IUPAC2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid
SMILESCCCCOc1ccc(C)c2nc(-c3csc4ccccc34)cc(C(=O)O)c12
InChIInChI=1S/C23H21NO3S/c1-3-4-11-27-19-10-9-14(2)22-21(19)16(23(25)26)12-18(24-22)17-13-28-20-8-6-5-7-15(17)20/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyAIOKIQVWPLDMQV-UHFFFAOYSA-N
MW391.49 g/mol
LogP6.30
Rot. Bonds6

About 2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid

2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid (PubChem CID 129027713) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid
PubChem CID129027713
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid
SMILESCCCCOc1ccc(C)c2nc(-c3csc4ccccc34)cc(C(=O)O)c12
InChIInChI=1S/C23H21NO3S/c1-3-4-11-27-19-10-9-14(2)22-21(19)16(23(25)26)12-18(24-22)17-13-28-20-8-6-5-7-15(17)20/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyAIOKIQVWPLDMQV-UHFFFAOYSA-N
XLogP6.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid (CID 129027713) is 2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid is CCCCOc1ccc(C)c2nc(-c3csc4ccccc34)cc(C(=O)O)c12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid?
The InChIKey is AIOKIQVWPLDMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-3-4-11-27-19-10-9-14(2)22-21(19)16(23(25)26)12-18(24-22)17-13-28-20-8-6-5-7-15(17)20/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,26).
What are the key properties of 2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-5-butoxy-8-methylquinoline-4-carboxylic acid has a molecular weight of 391.49 g/mol, XLogP of 6.30, 6 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-butoxy-8-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 129027713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).