(2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one

C20H22N2O2S2 — CID 7631537

IUPAC(2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nc(C)nc3sc(C)c(C)c23)cc1
InChIInChI=1S/C20H22N2O2S2/c1-6-24-16-9-7-15(8-10-16)18(23)13(4)26-20-17-11(2)12(3)25-19(17)21-14(5)22-20/h7-10,13H,6H2,1-5H3/t13-/m1/s1
InChIKeyXPCABPMCFIIYPI-CYBMUJFWSA-N
MW386.54 g/mol
LogP5.38
Rot. Bonds6

About (2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one

(2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one (PubChem CID 7631537) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
PubChem CID7631537
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name(2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C)Sc2nc(C)nc3sc(C)c(C)c23)cc1
InChIInChI=1S/C20H22N2O2S2/c1-6-24-16-9-7-15(8-10-16)18(23)13(4)26-20-17-11(2)12(3)25-19(17)21-14(5)22-20/h7-10,13H,6H2,1-5H3/t13-/m1/s1
InChIKeyXPCABPMCFIIYPI-CYBMUJFWSA-N
XLogP5.38
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 18775686
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one
CID 7887430
N,N-dimethyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51209452
N-propan-2-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51184317
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680548
N-[(4-methylphenyl)methyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 84881540
(2S)-N-(2-methoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680455
(2R)-N-benzyl-N-methyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7362687
(2R)-N-carbamoyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680480
(2S)-1-pyrrolidin-1-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 7362694
propan-2-yl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 858933
N-(2-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440700

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one (CID 7631537) is (2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one is CCOc1ccc(C(=O)[C@@H](C)Sc2nc(C)nc3sc(C)c(C)c23)cc1.
What is the InChIKey of (2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The InChIKey is XPCABPMCFIIYPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-6-24-16-9-7-15(8-10-16)18(23)13(4)26-20-17-11(2)12(3)25-19(17)21-14(5)22-20/h7-10,13H,6H2,1-5H3/t13-/m1/s1.
What are the key properties of (2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one?
(2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one has a molecular weight of 386.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one is sourced from PubChem (CID 7631537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).