ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C21H24N2O5S — CID 55467238

IUPACethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(O)COc3cccc(CC)c3)c(=O)c2c1C
InChIInChI=1S/C21H24N2O5S/c1-4-14-7-6-8-16(9-14)28-11-15(24)10-23-12-22-19-17(20(23)25)13(3)18(29-19)21(26)27-5-2/h6-9,12,15,24H,4-5,10-11H2,1-3H3
InChIKeyLGTCYAILGGNOEQ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.95
Rot. Bonds8

About ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55467238) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55467238
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Nameethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(O)COc3cccc(CC)c3)c(=O)c2c1C
InChIInChI=1S/C21H24N2O5S/c1-4-14-7-6-8-16(9-14)28-11-15(24)10-23-12-22-19-17(20(23)25)13(3)18(29-19)21(26)27-5-2/h6-9,12,15,24H,4-5,10-11H2,1-3H3
InChIKeyLGTCYAILGGNOEQ-UHFFFAOYSA-N
XLogP2.95
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18076346
ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1188995
ethyl 5-methyl-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 4281945
(3-methoxyphenyl)methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18168624
6-ethyl-3-[3-(4-ethylphenoxy)-2-hydroxypropyl]thieno[2,3-d]pyrimidin-4-one
CID 24657952
ethyl 5-methyl-4-oxo-3-[2-(4-propoxyphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8535164
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
ethyl 3-[(2-ethoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8535172
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24562534
2-phenoxyethyl 3-[3-(4-ethylphenoxy)propyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23411567
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
3-(3-ethoxy-2-hydroxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 45240631

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 55467238) is ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(O)COc3cccc(CC)c3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LGTCYAILGGNOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-4-14-7-6-8-16(9-14)28-11-15(24)10-23-12-22-19-17(20(23)25)13(3)18(29-19)21(26)27-5-2/h6-9,12,15,24H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55467238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).