2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone

C31H33N3O3S — CID 25290869

IUPAC2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone
SMILESO=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)N1CCCC[C@H]1c1cccnc1
InChIInChI=1S/C31H33N3O3S/c35-31(34-13-4-3-8-28(34)24-6-5-12-32-19-24)21-37-29-11-10-23(18-25(29)20-33-14-16-36-17-15-33)27-22-38-30-9-2-1-7-26(27)30/h1-2,5-7,9-12,18-19,22,28H,3-4,8,13-17,20-21H2/t28-/m0/s1
InChIKeyWMYNSKPHGPRECH-NDEPHWFRSA-N
MW527.69 g/mol
LogP5.93
Rot. Bonds7

About 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone

2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone (PubChem CID 25290869) has the molecular formula C31H33N3O3S and a molecular weight of 527.69 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone
PubChem CID25290869
Molecular FormulaC31H33N3O3S
Molecular Weight527.69 g/mol
Exact Mass527.22
IUPAC Name2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone
SMILESO=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)N1CCCC[C@H]1c1cccnc1
InChIInChI=1S/C31H33N3O3S/c35-31(34-13-4-3-8-28(34)24-6-5-12-32-19-24)21-37-29-11-10-23(18-25(29)20-33-14-16-36-17-15-33)27-22-38-30-9-2-1-7-26(27)30/h1-2,5-7,9-12,18-19,22,28H,3-4,8,13-17,20-21H2/t28-/m0/s1
InChIKeyWMYNSKPHGPRECH-NDEPHWFRSA-N
XLogP5.93
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone (CID 25290869) is 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone is O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)N1CCCC[C@H]1c1cccnc1.
What is the InChIKey of 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone?
The InChIKey is WMYNSKPHGPRECH-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33N3O3S/c35-31(34-13-4-3-8-28(34)24-6-5-12-32-19-24)21-37-29-11-10-23(18-25(29)20-33-14-16-36-17-15-33)27-22-38-30-9-2-1-7-26(27)30/h1-2,5-7,9-12,18-19,22,28H,3-4,8,13-17,20-21H2/t28-/m0/s1.
What are the key properties of 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone?
2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone has a molecular weight of 527.69 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethanone is sourced from PubChem (CID 25290869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).