[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C18H17N3O4S2 — CID 8565787

IUPAC[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ncnc2sccc12)NCCOc1ccccc1
InChIInChI=1S/C18H17N3O4S2/c22-15(19-7-8-24-13-4-2-1-3-5-13)10-25-16(23)11-27-18-14-6-9-26-17(14)20-12-21-18/h1-6,9,12H,7-8,10-11H2,(H,19,22)
InChIKeyLCSLLUBCHLOSFU-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.52
Rot. Bonds9

About [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 8565787) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID8565787
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ncnc2sccc12)NCCOc1ccccc1
InChIInChI=1S/C18H17N3O4S2/c22-15(19-7-8-24-13-4-2-1-3-5-13)10-25-16(23)11-27-18-14-6-9-26-17(14)20-12-21-18/h1-6,9,12H,7-8,10-11H2,(H,19,22)
InChIKeyLCSLLUBCHLOSFU-UHFFFAOYSA-N
XLogP2.52
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)oxyacetyl]amino]acetate
CID 7735786
[2-(2-methylpropylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735780
phenacyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742490
2-hydroxyethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 24518916
2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735582
[2-(dibenzylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 2449239
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735497
[2-(dimethylamino)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735649
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735749
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742507
(4-oxo-4-thiophen-2-ylbutyl) 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735604
[2-(3-fluorophenyl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8676488

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 8565787) is [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is O=C(COC(=O)CSc1ncnc2sccc12)NCCOc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is LCSLLUBCHLOSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c22-15(19-7-8-24-13-4-2-1-3-5-13)10-25-16(23)11-27-18-14-6-9-26-17(14)20-12-21-18/h1-6,9,12H,7-8,10-11H2,(H,19,22).
What are the key properties of [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 403.49 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyethylamino)ethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 8565787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).