(2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine

C23H21N3OS — CID 10287346

IUPAC(2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1csc2ccccc12
InChIInChI=1S/C23H21N3OS/c24-20(12-19-16-28-23-4-2-1-3-22(19)23)15-27-21-11-18(13-26-14-21)6-5-17-7-9-25-10-8-17/h1-11,13-14,16,20H,12,15,24H2/b6-5+/t20-/m0/s1
InChIKeyALSZXGSHRCOWIC-XJDXJNMNSA-N
MW387.51 g/mol
LogP4.81
Rot. Bonds7

About (2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 10287346) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is (2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
PubChem CID10287346
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name(2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1csc2ccccc12
InChIInChI=1S/C23H21N3OS/c24-20(12-19-16-28-23-4-2-1-3-22(19)23)15-27-21-11-18(13-26-14-21)6-5-17-7-9-25-10-8-17/h1-11,13-14,16,20H,12,15,24H2/b6-5+/t20-/m0/s1
InChIKeyALSZXGSHRCOWIC-XJDXJNMNSA-N
XLogP4.81
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.81
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-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (CID 10287346) is (2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1csc2ccccc12.
What is the InChIKey of (2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is ALSZXGSHRCOWIC-XJDXJNMNSA-N. The full InChI is InChI=1S/C23H21N3OS/c24-20(12-19-16-28-23-4-2-1-3-22(19)23)15-27-21-11-18(13-26-14-21)6-5-17-7-9-25-10-8-17/h1-11,13-14,16,20H,12,15,24H2/b6-5+/t20-/m0/s1.
What are the key properties of (2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1-benzothiophen-3-yl)-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 387.51 g/mol, XLogP of 4.81, 7 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-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 10287346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).