ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C23H32N4O4S — CID 55842245

IUPACethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C(C)N3CCC(CC(=O)N4CCCC4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H32N4O4S/c1-4-31-23(30)19-14(2)18-21(29)24-20(25-22(18)32-19)15(3)26-11-7-16(8-12-26)13-17(28)27-9-5-6-10-27/h15-16H,4-13H2,1-3H3,(H,24,25,29)
InChIKeyDCUNYUVQTDANDB-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.26
Rot. Bonds6

About ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55842245) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55842245
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Nameethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C(C)N3CCC(CC(=O)N4CCCC4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H32N4O4S/c1-4-31-23(30)19-14(2)18-21(29)24-20(25-22(18)32-19)15(3)26-11-7-16(8-12-26)13-17(28)27-9-5-6-10-27/h15-16H,4-13H2,1-3H3,(H,24,25,29)
InChIKeyDCUNYUVQTDANDB-UHFFFAOYSA-N
XLogP3.26
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-4-oxo-2-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 27282894
ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932820
ethyl 1-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidine-4-carboxylate
CID 51167935
cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium
CID 8853346
ethyl 5-methyl-4-oxo-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55362386
ethyl 5-methyl-4-oxo-2-[(1R)-1-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 40794851
ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 11930090
ethyl 2-[(1R)-1-(2-methoxyacetyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7649363
ethyl 5-methyl-2-[(1S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 11911050
2-[1-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 111113875
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625563
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 55842245) is ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C(C)N3CCC(CC(=O)N4CCCC4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DCUNYUVQTDANDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-4-31-23(30)19-14(2)18-21(29)24-20(25-22(18)32-19)15(3)26-11-7-16(8-12-26)13-17(28)27-9-5-6-10-27/h15-16H,4-13H2,1-3H3,(H,24,25,29).
What are the key properties of ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55842245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).