2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine

C26H19FN4S — CID 11774988

IUPAC2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
SMILESNCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1
InChIInChI=1S/C26H19FN4S/c27-21-13-22-20(12-19(21)25-11-17-3-1-2-4-24(17)32-25)26-23(14-29-22)30-15-31(26)18-7-5-16(6-8-18)9-10-28/h1-8,11-15H,9-10,28H2
InChIKeyDXTXGGGZXPHRQW-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.10
Rot. Bonds4

About 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine

2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine (PubChem CID 11774988) has the molecular formula C26H19FN4S and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
PubChem CID11774988
Molecular FormulaC26H19FN4S
Molecular Weight438.53 g/mol
Exact Mass438.13
IUPAC Name2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
SMILESNCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1
InChIInChI=1S/C26H19FN4S/c27-21-13-22-20(12-19(21)25-11-17-3-1-2-4-24(17)32-25)26-23(14-29-22)30-15-31(26)18-7-5-16(6-8-18)9-10-28/h1-8,11-15H,9-10,28H2
InChIKeyDXTXGGGZXPHRQW-UHFFFAOYSA-N
XLogP6.10
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine (CID 11774988) is 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine is NCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1.
What is the InChIKey of 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The InChIKey is DXTXGGGZXPHRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4S/c27-21-13-22-20(12-19(21)25-11-17-3-1-2-4-24(17)32-25)26-23(14-29-22)30-15-31(26)18-7-5-16(6-8-18)9-10-28/h1-8,11-15H,9-10,28H2.
What are the key properties of 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine has a molecular weight of 438.53 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine is sourced from PubChem (CID 11774988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).