ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate

C20H20N2O6S — CID 69248418

IUPACethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)Cc1ccc(OCc2csc3nc(C(=O)OCC)[nH]c(=O)c23)cc1
InChIInChI=1S/C20H20N2O6S/c1-3-26-15(23)9-12-5-7-14(8-6-12)28-10-13-11-29-19-16(13)18(24)21-17(22-19)20(25)27-4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,22,24)
InChIKeyJKIFYUOWPLNWHI-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.85
Rot. Bonds8

About ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate

ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 69248418) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
PubChem CID69248418
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Nameethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)Cc1ccc(OCc2csc3nc(C(=O)OCC)[nH]c(=O)c23)cc1
InChIInChI=1S/C20H20N2O6S/c1-3-26-15(23)9-12-5-7-14(8-6-12)28-10-13-11-29-19-16(13)18(24)21-17(22-19)20(25)27-4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,22,24)
InChIKeyJKIFYUOWPLNWHI-UHFFFAOYSA-N
XLogP2.85
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[5-(4-Methoxy-phenyl)-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-acetic acid propyl ester
CID 1569092
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
5-(4-Methoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 1078330
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(difluoromethoxy)benzoate
CID 2394800
2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 2937480
5-Methyl-2-(2-propoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 10828080
5-(4-ethoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 724933
5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 1567973
N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 24816713
2-(4-ethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 956262
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate
CID 24979353
2-(4-butoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44388891

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (CID 69248418) is ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)Cc1ccc(OCc2csc3nc(C(=O)OCC)[nH]c(=O)c23)cc1.
What is the InChIKey of ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is JKIFYUOWPLNWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-3-26-15(23)9-12-5-7-14(8-6-12)28-10-13-11-29-19-16(13)18(24)21-17(22-19)20(25)27-4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,21,22,24).
What are the key properties of ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 69248418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).