2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C23H24N4O2S2 — CID 2089429

IUPAC2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C23H24N4O2S2/c1-2-29-18-7-4-3-6-17(18)27-11-9-26(10-12-27)14-20-24-22(28)21-16(15-31-23(21)25-20)19-8-5-13-30-19/h3-8,13,15H,2,9-12,14H2,1H3,(H,24,25,28)
InChIKeyMBXJODCXKSLUEI-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.43
Rot. Bonds6

About 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2089429) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2089429
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC Name2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C23H24N4O2S2/c1-2-29-18-7-4-3-6-17(18)27-11-9-26(10-12-27)14-20-24-22(28)21-16(15-31-23(21)25-20)19-8-5-13-30-19/h3-8,13,15H,2,9-12,14H2,1H3,(H,24,25,28)
InChIKeyMBXJODCXKSLUEI-UHFFFAOYSA-N
XLogP4.43
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2089429) is 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CCOc1ccccc1N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MBXJODCXKSLUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-2-29-18-7-4-3-6-17(18)27-11-9-26(10-12-27)14-20-24-22(28)21-16(15-31-23(21)25-20)19-8-5-13-30-19/h3-8,13,15H,2,9-12,14H2,1H3,(H,24,25,28).
What are the key properties of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 452.61 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2089429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).