ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate

C15H21N3O5S2 — CID 7475458

IUPACethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1CCOC)SCC2
InChIInChI=1S/C15H21N3O5S2/c1-3-23-12(20)8-16-11(19)9-25-15-17-10-4-7-24-13(10)14(21)18(15)5-6-22-2/h3-9H2,1-2H3,(H,16,19)
InChIKeyJLJTYICTOWEUDD-UHFFFAOYSA-N
MW387.48 g/mol
LogP0.31
Rot. Bonds9

About ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 7475458) has the molecular formula C15H21N3O5S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
PubChem CID7475458
Molecular FormulaC15H21N3O5S2
Molecular Weight387.48 g/mol
Exact Mass387.09
IUPAC Nameethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1CCOC)SCC2
InChIInChI=1S/C15H21N3O5S2/c1-3-23-12(20)8-16-11(19)9-25-15-17-10-4-7-24-13(10)14(21)18(15)5-6-22-2/h3-9H2,1-2H3,(H,16,19)
InChIKeyJLJTYICTOWEUDD-UHFFFAOYSA-N
XLogP0.31
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate (CID 7475458) is ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1CCOC)SCC2.
What is the InChIKey of ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is JLJTYICTOWEUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S2/c1-3-23-12(20)8-16-11(19)9-25-15-17-10-4-7-24-13(10)14(21)18(15)5-6-22-2/h3-9H2,1-2H3,(H,16,19).
What are the key properties of ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 387.48 g/mol, XLogP of 0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 7475458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).