(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate

C18H18N2O4S — CID 135690606

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCc2nc3ccsc3c(=O)[nH]2)c1
InChIInChI=1S/C18H18N2O4S/c1-11-3-4-12(2)14(9-11)23-7-5-16(21)24-10-15-19-13-6-8-25-17(13)18(22)20-15/h3-4,6,8-9H,5,7,10H2,1-2H3,(H,19,20,22)
InChIKeyHQSKIOBGWOZMRG-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.11
Rot. Bonds6

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 135690606) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
PubChem CID135690606
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCc2nc3ccsc3c(=O)[nH]2)c1
InChIInChI=1S/C18H18N2O4S/c1-11-3-4-12(2)14(9-11)23-7-5-16(21)24-10-15-19-13-6-8-25-17(13)18(22)20-15/h3-4,6,8-9H,5,7,10H2,1-2H3,(H,19,20,22)
InChIKeyHQSKIOBGWOZMRG-UHFFFAOYSA-N
XLogP3.11
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate (CID 135690606) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(OCCC(=O)OCc2nc3ccsc3c(=O)[nH]2)c1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is HQSKIOBGWOZMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11-3-4-12(2)14(9-11)23-7-5-16(21)24-10-15-19-13-6-8-25-17(13)18(22)20-15/h3-4,6,8-9H,5,7,10H2,1-2H3,(H,19,20,22).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 358.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 135690606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).