ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate

C26H25N3O5S — CID 59652144

IUPACethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCc2csc3nc(C(=O)NCCc4ccccc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C26H25N3O5S/c1-2-34-26(32)19-10-8-18(9-11-19)14-33-15-20-16-35-25-21(20)23(30)28-22(29-25)24(31)27-13-12-17-6-4-3-5-7-17/h3-11,16H,2,12-15H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyMKJUFMVYCNVCJH-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.85
Rot. Bonds10

About ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate

ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate (PubChem CID 59652144) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
PubChem CID59652144
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Nameethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCc2csc3nc(C(=O)NCCc4ccccc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C26H25N3O5S/c1-2-34-26(32)19-10-8-18(9-11-19)14-33-15-20-16-35-25-21(20)23(30)28-22(29-25)24(31)27-13-12-17-6-4-3-5-7-17/h3-11,16H,2,12-15H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyMKJUFMVYCNVCJH-UHFFFAOYSA-N
XLogP3.85
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The IUPAC name of ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate (CID 59652144) is ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate is CCOC(=O)c1ccc(COCc2csc3nc(C(=O)NCCc4ccccc4)[nH]c(=O)c23)cc1.
What is the InChIKey of ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The InChIKey is MKJUFMVYCNVCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-2-34-26(32)19-10-8-18(9-11-19)14-33-15-20-16-35-25-21(20)23(30)28-22(29-25)24(31)27-13-12-17-6-4-3-5-7-17/h3-11,16H,2,12-15H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate has a molecular weight of 491.57 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-oxo-2-(2-phenylethylcarbamoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate is sourced from PubChem (CID 59652144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).