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

C17H16N2O3S2 — CID 7735582

IUPAC2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCc1cccc(OCCOC(=O)CSc2ncnc3sccc23)c1
InChIInChI=1S/C17H16N2O3S2/c1-12-3-2-4-13(9-12)21-6-7-22-15(20)10-24-17-14-5-8-23-16(14)18-11-19-17/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyLLQQDNUYJVXXRU-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.71
Rot. Bonds7

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

2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 7735582) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID7735582
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESCc1cccc(OCCOC(=O)CSc2ncnc3sccc23)c1
InChIInChI=1S/C17H16N2O3S2/c1-12-3-2-4-13(9-12)21-6-7-22-15(20)10-24-17-14-5-8-23-16(14)18-11-19-17/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyLLQQDNUYJVXXRU-UHFFFAOYSA-N
XLogP3.71
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8882872
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735497
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7736018
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742507
(4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7736073
N-(2-chloro-4-methylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2707960
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735658
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8954290
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7742545

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 7735582) is 2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is Cc1cccc(OCCOC(=O)CSc2ncnc3sccc23)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is LLQQDNUYJVXXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-12-3-2-4-13(9-12)21-6-7-22-15(20)10-24-17-14-5-8-23-16(14)18-11-19-17/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 360.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 7735582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).