ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C22H25N3O4S — CID 18076346

IUPACethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)N(Cc3ccccc3)C(C)C)c(=O)c2c1C
InChIInChI=1S/C22H25N3O4S/c1-5-29-22(28)19-15(4)18-20(30-19)23-13-24(21(18)27)12-17(26)25(14(2)3)11-16-9-7-6-8-10-16/h6-10,13-14H,5,11-12H2,1-4H3
InChIKeyXVNCHMQLHSHWDP-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.38
Rot. Bonds7

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

ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 18076346) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID18076346
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)N(Cc3ccccc3)C(C)C)c(=O)c2c1C
InChIInChI=1S/C22H25N3O4S/c1-5-29-22(28)19-15(4)18-20(30-19)23-13-24(21(18)27)12-17(26)25(14(2)3)11-16-9-7-6-8-10-16/h6-10,13-14H,5,11-12H2,1-4H3
InChIKeyXVNCHMQLHSHWDP-UHFFFAOYSA-N
XLogP3.38
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40883855
ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1188995
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
2-phenylethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404662
ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 35986456
ethyl 3-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 78765364
N-benzyl-N-ethyl-2-(6-hydroxy-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 177088797
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
ethyl 3-[(2-ethoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8535172
benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404596

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 18076346) is ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)N(Cc3ccccc3)C(C)C)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XVNCHMQLHSHWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-5-29-22(28)19-15(4)18-20(30-19)23-13-24(21(18)27)12-17(26)25(14(2)3)11-16-9-7-6-8-10-16/h6-10,13-14H,5,11-12H2,1-4H3.
What are the key properties of ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 18076346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).