ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C24H27N3O4S — CID 35986456

IUPACethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c2c1C
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(30)21-16(2)20-22(32-21)25-15-27(23(20)29)14-19(28)26-11-9-18(10-12-26)13-17-7-5-4-6-8-17/h4-8,15,18H,3,9-14H2,1-2H3
InChIKeyXIXAZYNSELLIAQ-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.42
Rot. Bonds6

About ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 35986456) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID35986456
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c2c1C
InChIInChI=1S/C24H27N3O4S/c1-3-31-24(30)21-16(2)20-22(32-21)25-15-27(23(20)29)14-19(28)26-11-9-18(10-12-26)13-17-7-5-4-6-8-17/h4-8,15,18H,3,9-14H2,1-2H3
InChIKeyXIXAZYNSELLIAQ-UHFFFAOYSA-N
XLogP3.42
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-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-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
6-(4-benzylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 23825059
2-[6-(4-benzylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methoxypropyl)acetamide
CID 126479746
ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18076346
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981
ethyl 2-[[5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 5203978
benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404596
cyclohexyl 3-[2-(azepan-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40865448
ethyl 3-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 112805511
cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1412596
N-benzyl-N,5-dimethyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 23793202

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 35986456) is ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XIXAZYNSELLIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-31-24(30)21-16(2)20-22(32-21)25-15-27(23(20)29)14-19(28)26-11-9-18(10-12-26)13-17-7-5-4-6-8-17/h4-8,15,18H,3,9-14H2,1-2H3.
What are the key properties of ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 35986456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).