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

C25H21NO2S2 — CID 25058309

IUPAC4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine
SMILESCOc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#Cc2ccsc2)cc1
InChIInChI=1S/C25H21NO2S2/c1-27-21-6-3-19(4-7-21)25-22(8-2-18-10-15-29-17-18)23-16-20(5-9-24(23)30-25)26-11-13-28-14-12-26/h3-7,9-10,15-17H,11-14H2,1H3
InChIKeyHJVYODKUBZGUIS-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.87
Rot. Bonds3

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

4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine (PubChem CID 25058309) has the molecular formula C25H21NO2S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine
PubChem CID25058309
Molecular FormulaC25H21NO2S2
Molecular Weight431.58 g/mol
Exact Mass431.10
IUPAC Name4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine
SMILESCOc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#Cc2ccsc2)cc1
InChIInChI=1S/C25H21NO2S2/c1-27-21-6-3-19(4-7-21)25-22(8-2-18-10-15-29-17-18)23-16-20(5-9-24(23)30-25)26-11-13-28-14-12-26/h3-7,9-10,15-17H,11-14H2,1H3
InChIKeyHJVYODKUBZGUIS-UHFFFAOYSA-N
XLogP5.87
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine?
The IUPAC name of 4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine (CID 25058309) is 4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine is COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#Cc2ccsc2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine?
The InChIKey is HJVYODKUBZGUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S2/c1-27-21-6-3-19(4-7-21)25-22(8-2-18-10-15-29-17-18)23-16-20(5-9-24(23)30-25)26-11-13-28-14-12-26/h3-7,9-10,15-17H,11-14H2,1H3.
What are the key properties of 4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine?
4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine has a molecular weight of 431.58 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-3-(2-thiophen-3-ylethynyl)-1-benzothiophen-5-yl]morpholine is sourced from PubChem (CID 25058309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).