ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C20H29N3O4S — CID 8809479

IUPACethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCC[C@H](CC)CNC(=O)Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O
InChIInChI=1S/C20H29N3O4S/c1-5-8-9-14(6-2)10-21-15(24)11-23-12-22-18-16(19(23)25)13(4)17(28-18)20(26)27-7-3/h12,14H,5-11H2,1-4H3,(H,21,24)/t14-/m0/s1
InChIKeyYWFFOSGGVWDIIL-AWEZNQCLSA-N
MW407.54 g/mol
LogP3.28
Rot. Bonds10

About ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8809479) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8809479
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Nameethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCC[C@H](CC)CNC(=O)Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O
InChIInChI=1S/C20H29N3O4S/c1-5-8-9-14(6-2)10-21-15(24)11-23-12-22-18-16(19(23)25)13(4)17(28-18)20(26)27-7-3/h12,14H,5-11H2,1-4H3,(H,21,24)/t14-/m0/s1
InChIKeyYWFFOSGGVWDIIL-AWEZNQCLSA-N
XLogP3.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[2-(butylcarbamoylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8734585
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8809490
propan-2-yl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 2076457
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410645
ethyl 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809441
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-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862447
ethyl 5-methyl-4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 25047019
ethyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078224

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 8809479) is ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCCC[C@H](CC)CNC(=O)Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O.
What is the InChIKey of ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YWFFOSGGVWDIIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-5-8-9-14(6-2)10-21-15(24)11-23-12-22-18-16(19(23)25)13(4)17(28-18)20(26)27-7-3/h12,14H,5-11H2,1-4H3,(H,21,24)/t14-/m0/s1.
What are the key properties of ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8809479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).