ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C21H30N4O5S — CID 55400959

IUPACethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)NCC3CN(CC(C)C)CCO3)c(=O)c2c1C
InChIInChI=1S/C21H30N4O5S/c1-5-29-21(28)18-14(4)17-19(31-18)23-12-25(20(17)27)11-16(26)22-8-15-10-24(6-7-30-15)9-13(2)3/h12-13,15H,5-11H2,1-4H3,(H,22,26)
InChIKeyBJKZFRNOZAHAMD-UHFFFAOYSA-N
MW450.56 g/mol
LogP1.42
Rot. Bonds8

About ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55400959) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55400959
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Nameethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)NCC3CN(CC(C)C)CCO3)c(=O)c2c1C
InChIInChI=1S/C21H30N4O5S/c1-5-29-21(28)18-14(4)17-19(31-18)23-12-25(20(17)27)11-16(26)22-8-15-10-24(6-7-30-15)9-13(2)3/h12-13,15H,5-11H2,1-4H3,(H,22,26)
InChIKeyBJKZFRNOZAHAMD-UHFFFAOYSA-N
XLogP1.42
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8809490
ethyl 3-[2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809479
ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1188995
ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 51141649
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
ethyl 3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809449
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
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-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
ethyl 3-[2-(butylcarbamoylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8734585
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 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 55400959) is ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)NCC3CN(CC(C)C)CCO3)c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BJKZFRNOZAHAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-5-29-21(28)18-14(4)17-19(31-18)23-12-25(20(17)27)11-16(26)22-8-15-10-24(6-7-30-15)9-13(2)3/h12-13,15H,5-11H2,1-4H3,(H,22,26).
What are the key properties of ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55400959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).