ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate

C18H23N3O5S — CID 3237112

IUPACethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)n(CC(=O)NCC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C18H23N3O5S/c1-4-25-18(24)15-10(2)14-16(27-15)20-11(3)21(17(14)23)9-13(22)19-8-12-6-5-7-26-12/h12H,4-9H2,1-3H3,(H,19,22)
InChIKeyYWNHCIRDFFOYFE-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.55
Rot. Bonds6

About ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3237112) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3237112
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Nameethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)n(CC(=O)NCC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C18H23N3O5S/c1-4-25-18(24)15-10(2)14-16(27-15)20-11(3)21(17(14)23)9-13(22)19-8-12-6-5-7-26-12/h12H,4-9H2,1-3H3,(H,19,22)
InChIKeyYWNHCIRDFFOYFE-UHFFFAOYSA-N
XLogP1.55
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 3237112) is ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)n(CC(=O)NCC3CCCO3)c(=O)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YWNHCIRDFFOYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-4-25-18(24)15-10(2)14-16(27-15)20-11(3)21(17(14)23)9-13(22)19-8-12-6-5-7-26-12/h12H,4-9H2,1-3H3,(H,19,22).
What are the key properties of ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3237112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).