(2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine

C25H21N3OS — CID 23646998

IUPAC(2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1csc2ccccc12
InChIInChI=1S/C25H21N3OS/c26-22(10-21-16-30-25-4-2-1-3-24(21)25)15-29-23-11-20(13-28-14-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-14,16,22H,10,15,26H2/t22-/m0/s1
InChIKeySTTIHBUEHJFGEV-QFIPXVFZSA-N
MW411.53 g/mol
LogP5.46
Rot. Bonds6

About (2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine

(2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine (PubChem CID 23646998) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine
PubChem CID23646998
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC Name(2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1csc2ccccc12
InChIInChI=1S/C25H21N3OS/c26-22(10-21-16-30-25-4-2-1-3-24(21)25)15-29-23-11-20(13-28-14-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-14,16,22H,10,15,26H2/t22-/m0/s1
InChIKeySTTIHBUEHJFGEV-QFIPXVFZSA-N
XLogP5.46
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine (CID 23646998) is (2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine is N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1csc2ccccc12.
What is the InChIKey of (2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine?
The InChIKey is STTIHBUEHJFGEV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21N3OS/c26-22(10-21-16-30-25-4-2-1-3-24(21)25)15-29-23-11-20(13-28-14-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-14,16,22H,10,15,26H2/t22-/m0/s1.
What are the key properties of (2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine?
(2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine has a molecular weight of 411.53 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzothiophen-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine is sourced from PubChem (CID 23646998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).