3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C25H27N3O4S2 — CID 17398602

IUPAC3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(OCCn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)cc1
InChIInChI=1S/C25H27N3O4S2/c1-2-31-18-5-7-19(8-6-18)32-14-11-28-22(16-27-9-12-30-13-10-27)26-24-23(25(28)29)20(17-34-24)21-4-3-15-33-21/h3-8,15,17H,2,9-14,16H2,1H3
InChIKeyHXFLYKNSUPJVGH-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.50
Rot. Bonds9

About 3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 17398602) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID17398602
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC Name3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(OCCn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)cc1
InChIInChI=1S/C25H27N3O4S2/c1-2-31-18-5-7-19(8-6-18)32-14-11-28-22(16-27-9-12-30-13-10-27)26-24-23(25(28)29)20(17-34-24)21-4-3-15-33-21/h3-8,15,17H,2,9-14,16H2,1H3
InChIKeyHXFLYKNSUPJVGH-UHFFFAOYSA-N
XLogP4.50
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 17398602) is 3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is CCOc1ccc(OCCn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is HXFLYKNSUPJVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-2-31-18-5-7-19(8-6-18)32-14-11-28-22(16-27-9-12-30-13-10-27)26-24-23(25(28)29)20(17-34-24)21-4-3-15-33-21/h3-8,15,17H,2,9-14,16H2,1H3.
What are the key properties of 3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 497.64 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenoxy)ethyl]-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17398602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).