ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate

C17H23N3O4S — CID 659841

IUPACethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CCCN3CCOCC3)cnc12
InChIInChI=1S/C17H23N3O4S/c1-3-24-17(22)15-14-13(12(2)25-15)16(21)20(11-18-14)6-4-5-19-7-9-23-10-8-19/h11H,3-10H2,1-2H3
InChIKeyJBRNFVLHTIUMCO-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.67
Rot. Bonds6

About ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate

ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 659841) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID659841
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Nameethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CCCN3CCOCC3)cnc12
InChIInChI=1S/C17H23N3O4S/c1-3-24-17(22)15-14-13(12(2)25-15)16(21)20(11-18-14)6-4-5-19-7-9-23-10-8-19/h11H,3-10H2,1-2H3
InChIKeyJBRNFVLHTIUMCO-UHFFFAOYSA-N
XLogP1.67
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate (CID 659841) is ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1sc(C)c2c(=O)n(CCCN3CCOCC3)cnc12.
What is the InChIKey of ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is JBRNFVLHTIUMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-3-24-17(22)15-14-13(12(2)25-15)16(21)20(11-18-14)6-4-5-19-7-9-23-10-8-19/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-(3-morpholin-4-ylpropyl)-4-oxothieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 659841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).