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

C25H23N3O5S — CID 162138382

IUPACethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCc2csc3nc(C(=O)CCc4cccnc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C25H23N3O5S/c1-2-33-25(31)18-8-5-17(6-9-18)13-32-14-19-15-34-24-21(19)23(30)27-22(28-24)20(29)10-7-16-4-3-11-26-12-16/h3-6,8-9,11-12,15H,2,7,10,13-14H2,1H3,(H,27,28,30)
InChIKeyZJPDDMMDGBOJFI-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.09
Rot. Bonds10

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

ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate (PubChem CID 162138382) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
PubChem CID162138382
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Nameethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCc2csc3nc(C(=O)CCc4cccnc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C25H23N3O5S/c1-2-33-25(31)18-8-5-17(6-9-18)13-32-14-19-15-34-24-21(19)23(30)27-22(28-24)20(29)10-7-16-4-3-11-26-12-16/h3-6,8-9,11-12,15H,2,7,10,13-14H2,1H3,(H,27,28,30)
InChIKeyZJPDDMMDGBOJFI-UHFFFAOYSA-N
XLogP4.09
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[2-[3-(4-chloro-3-methylphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 157156137
ethyl 4-[[2-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate
CID 59652219
ethyl 5-[(4-fluorophenyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652216
4-[[2-[3-(3-methoxyphenyl)propanoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzonitrile
CID 159695601
4-oxo-5-(phenylmethoxymethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 69378662
ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 58103676
ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652342
ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate
CID 135982350
ethyl 2-[2-(1-ethoxyethenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetate
CID 70299653
diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate
CID 163841784
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate
CID 163617938

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The IUPAC name of ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate (CID 162138382) is ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate is CCOC(=O)c1ccc(COCc2csc3nc(C(=O)CCc4cccnc4)[nH]c(=O)c23)cc1.
What is the InChIKey of ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
The InChIKey is ZJPDDMMDGBOJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-2-33-25(31)18-8-5-17(6-9-18)13-32-14-19-15-34-24-21(19)23(30)27-22(28-24)20(29)10-7-16-4-3-11-26-12-16/h3-6,8-9,11-12,15H,2,7,10,13-14H2,1H3,(H,27,28,30).
What are the key properties of ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate?
ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate has a molecular weight of 477.54 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-oxo-2-(3-pyridin-3-ylpropanoyl)-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoate is sourced from PubChem (CID 162138382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).