3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile

C23H20N4O2S2 — CID 17409844

IUPAC3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)c1
InChIInChI=1S/C23H20N4O2S2/c24-12-16-3-1-4-17(11-16)13-27-20(14-26-6-8-29-9-7-26)25-22-21(23(27)28)18(15-31-22)19-5-2-10-30-19/h1-5,10-11,15H,6-9,13-14H2
InChIKeyPKEMJZCMKUMABA-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.94
Rot. Bonds5

About 3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile

3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile (PubChem CID 17409844) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
PubChem CID17409844
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC Name3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)c1
InChIInChI=1S/C23H20N4O2S2/c24-12-16-3-1-4-17(11-16)13-27-20(14-26-6-8-29-9-7-26)25-22-21(23(27)28)18(15-31-22)19-5-2-10-30-19/h1-5,10-11,15H,6-9,13-14H2
InChIKeyPKEMJZCMKUMABA-UHFFFAOYSA-N
XLogP3.94
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile (CID 17409844) is 3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile is N#Cc1cccc(Cn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)c1.
What is the InChIKey of 3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The InChIKey is PKEMJZCMKUMABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c24-12-16-3-1-4-17(11-16)13-27-20(14-26-6-8-29-9-7-26)25-22-21(23(27)28)18(15-31-22)19-5-2-10-30-19/h1-5,10-11,15H,6-9,13-14H2.
What are the key properties of 3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile has a molecular weight of 448.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 17409844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).