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

C24H29N3O6S — CID 145320051

IUPACethyl 3-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)[C@H](C)n1c(=O)c2c(C)c(C(=O)OCC)sc2n(CCc2ccccc2OC)c1=O
InChIInChI=1S/C24H29N3O6S/c1-6-25-20(28)15(4)27-21(29)18-14(3)19(23(30)33-7-2)34-22(18)26(24(27)31)13-12-16-10-8-9-11-17(16)32-5/h8-11,15H,6-7,12-13H2,1-5H3,(H,25,28)/t15-/m0/s1
InChIKeyLCCHDHGSCCPELI-HNNXBMFYSA-N
MW487.58 g/mol
LogP2.66
Rot. Bonds9

About 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

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 (PubChem CID 145320051) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 3-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID145320051
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Nameethyl 3-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)[C@H](C)n1c(=O)c2c(C)c(C(=O)OCC)sc2n(CCc2ccccc2OC)c1=O
InChIInChI=1S/C24H29N3O6S/c1-6-25-20(28)15(4)27-21(29)18-14(3)19(23(30)33-7-2)34-22(18)26(24(27)31)13-12-16-10-8-9-11-17(16)32-5/h8-11,15H,6-7,12-13H2,1-5H3,(H,25,28)/t15-/m0/s1
InChIKeyLCCHDHGSCCPELI-HNNXBMFYSA-N
XLogP2.66
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
3-[1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-N,2,4-trioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 155417207
2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 134570005
ethyl 3-(4-aminobutan-2-yl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 151047242
ethyl 2-[6-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10815506
ethyl 3-(2-amino-2-oxoethyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 46728534
ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 134570047
(2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol
CID 145319378
1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 175166422
ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
CID 145320071
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
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 145319364

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)[C@H](C)n1c(=O)c2c(C)c(C(=O)OCC)sc2n(CCc2ccccc2OC)c1=O.
What is the InChIKey of 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?
The InChIKey is LCCHDHGSCCPELI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-6-25-20(28)15(4)27-21(29)18-14(3)19(23(30)33-7-2)34-22(18)26(24(27)31)13-12-16-10-8-9-11-17(16)32-5/h8-11,15H,6-7,12-13H2,1-5H3,(H,25,28)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.58 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145320051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).