ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C21H25N3O5S — CID 134570047

IUPACethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)c(=O)n(CCC(N)O)c(=O)n2CCc1ccccc1
InChIInChI=1S/C21H25N3O5S/c1-3-29-20(27)17-13(2)16-18(26)23(12-10-15(22)25)21(28)24(19(16)30-17)11-9-14-7-5-4-6-8-14/h4-8,15,25H,3,9-12,22H2,1-2H3
InChIKeyYKXMVMWOQRMXON-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.62
Rot. Bonds8

About ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 134570047) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID134570047
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Nameethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)c(=O)n(CCC(N)O)c(=O)n2CCc1ccccc1
InChIInChI=1S/C21H25N3O5S/c1-3-29-20(27)17-13(2)16-18(26)23(12-10-15(22)25)21(28)24(19(16)30-17)11-9-14-7-5-4-6-8-14/h4-8,15,25H,3,9-12,22H2,1-2H3
InChIKeyYKXMVMWOQRMXON-UHFFFAOYSA-N
XLogP1.62
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-amino-2-oxoethyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 46728534
ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
CID 145320071
ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 151047242
N,N-diethyl-5-methyl-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5067840
1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4661728
ethyl 3-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
CID 145320051
2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 129178576
ethyl 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;propan-2-ol
CID 145319597
N,N-diethyl-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4219762
2-[5,6-dimethyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 15993894
5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118016393
1,3-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 134570047) is ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2c(c1C)c(=O)n(CCC(N)O)c(=O)n2CCc1ccccc1.
What is the InChIKey of ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YKXMVMWOQRMXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-29-20(27)17-13(2)16-18(26)23(12-10-15(22)25)21(28)24(19(16)30-17)11-9-14-7-5-4-6-8-14/h4-8,15,25H,3,9-12,22H2,1-2H3.
What are the key properties of ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 134570047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).