methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate

C16H12I2N2O3S — CID 131742927

IUPACmethyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)Oc1ncnc2sc(I)c(I)c12
InChIInChI=1S/C16H12I2N2O3S/c1-22-16(21)10(7-9-5-3-2-4-6-9)23-14-11-12(17)13(18)24-15(11)20-8-19-14/h2-6,8,10H,7H2,1H3/t10-/m1/s1
InChIKeyRLLKVSKGCHEYBQ-SNVBAGLBSA-N
MW566.16 g/mol
LogP4.06
Rot. Bonds5

About methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate

methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate (PubChem CID 131742927) has the molecular formula C16H12I2N2O3S and a molecular weight of 566.16 g/mol. Its IUPAC name is methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate
PubChem CID131742927
Molecular FormulaC16H12I2N2O3S
Molecular Weight566.16 g/mol
Exact Mass565.87
IUPAC Namemethyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)Oc1ncnc2sc(I)c(I)c12
InChIInChI=1S/C16H12I2N2O3S/c1-22-16(21)10(7-9-5-3-2-4-6-9)23-14-11-12(17)13(18)24-15(11)20-8-19-14/h2-6,8,10H,7H2,1H3/t10-/m1/s1
InChIKeyRLLKVSKGCHEYBQ-SNVBAGLBSA-N
XLogP4.06
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.16
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
CID 118157157
(1-methoxy-1-oxo-3-phenylpropan-2-yl) 2-hydroxy-3-phenylpropanoate
CID 139962469
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate
CID 176961822
[1-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-1-oxo-3-phenylpropan-2-yl] 2-hydroxy-3-phenylpropanoate
CID 139962468
methyl (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoate
CID 11151915
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate
CID 19936060
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropanoate
CID 11742789
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 3-phenyl-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanoate
CID 13213172
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate (CID 131742927) is methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)Oc1ncnc2sc(I)c(I)c12.
What is the InChIKey of methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate?
The InChIKey is RLLKVSKGCHEYBQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H12I2N2O3S/c1-22-16(21)10(7-9-5-3-2-4-6-9)23-14-11-12(17)13(18)24-15(11)20-8-19-14/h2-6,8,10H,7H2,1H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate?
methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate has a molecular weight of 566.16 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate is sourced from PubChem (CID 131742927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).