4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine

C23H21N3O2S — CID 53301494

IUPAC4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine
SMILESCOc1ccccc1-c1sc2ccccc2c1-c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C23H21N3O2S/c1-27-19-8-4-2-6-17(19)22-21(18-7-3-5-9-20(18)29-22)16-14-24-23(25-15-16)26-10-12-28-13-11-26/h2-9,14-15H,10-13H2,1H3
InChIKeyKNHURFVFOAFRLQ-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.87
Rot. Bonds4

About 4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine

4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine (PubChem CID 53301494) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine
PubChem CID53301494
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine
SMILESCOc1ccccc1-c1sc2ccccc2c1-c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C23H21N3O2S/c1-27-19-8-4-2-6-17(19)22-21(18-7-3-5-9-20(18)29-22)16-14-24-23(25-15-16)26-10-12-28-13-11-26/h2-9,14-15H,10-13H2,1H3
InChIKeyKNHURFVFOAFRLQ-UHFFFAOYSA-N
XLogP4.87
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine (CID 53301494) is 4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine is COc1ccccc1-c1sc2ccccc2c1-c1cnc(N2CCOCC2)nc1.
What is the InChIKey of 4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine?
The InChIKey is KNHURFVFOAFRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-27-19-8-4-2-6-17(19)22-21(18-7-3-5-9-20(18)29-22)16-14-24-23(25-15-16)26-10-12-28-13-11-26/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine?
4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine has a molecular weight of 403.51 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 53301494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).