morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone

C21H22N4O2S — CID 110251132

IUPACmorpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone
SMILESO=C(c1sc2ccccc2c1C1CCN(c2ncccn2)C1)N1CCOCC1
InChIInChI=1S/C21H22N4O2S/c26-20(24-10-12-27-13-11-24)19-18(16-4-1-2-5-17(16)28-19)15-6-9-25(14-15)21-22-7-3-8-23-21/h1-5,7-8,15H,6,9-14H2
InChIKeyNZBQJQQQXYXCRK-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.16
Rot. Bonds3

About morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone

morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone (PubChem CID 110251132) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone
PubChem CID110251132
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Namemorpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone
SMILESO=C(c1sc2ccccc2c1C1CCN(c2ncccn2)C1)N1CCOCC1
InChIInChI=1S/C21H22N4O2S/c26-20(24-10-12-27-13-11-24)19-18(16-4-1-2-5-17(16)28-19)15-6-9-25(14-15)21-22-7-3-8-23-21/h1-5,7-8,15H,6,9-14H2
InChIKeyNZBQJQQQXYXCRK-UHFFFAOYSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone?
The IUPAC name of morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone (CID 110251132) is morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone is O=C(c1sc2ccccc2c1C1CCN(c2ncccn2)C1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone?
The InChIKey is NZBQJQQQXYXCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-20(24-10-12-27-13-11-24)19-18(16-4-1-2-5-17(16)28-19)15-6-9-25(14-15)21-22-7-3-8-23-21/h1-5,7-8,15H,6,9-14H2.
What are the key properties of morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone?
morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone has a molecular weight of 394.50 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 110251132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).