ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate

C14H18N2O4S — CID 82771268

IUPACethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C14H18N2O4S/c1-4-20-11(18)5-10(17)6-16-7-15-13-12(14(16)19)8(2)9(3)21-13/h7,10,17H,4-6H2,1-3H3
InChIKeyYODFZWKSOMKKOT-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.39
Rot. Bonds5

About ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate

ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate (PubChem CID 82771268) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate
PubChem CID82771268
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Nameethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C14H18N2O4S/c1-4-20-11(18)5-10(17)6-16-7-15-13-12(14(16)19)8(2)9(3)21-13/h7,10,17H,4-6H2,1-3H3
InChIKeyYODFZWKSOMKKOT-UHFFFAOYSA-N
XLogP1.39
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate (CID 82771268) is ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate is CCOC(=O)CC(O)Cn1cnc2sc(C)c(C)c2c1=O.
What is the InChIKey of ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate?
The InChIKey is YODFZWKSOMKKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-4-20-11(18)5-10(17)6-16-7-15-13-12(14(16)19)8(2)9(3)21-13/h7,10,17H,4-6H2,1-3H3.
What are the key properties of ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate?
ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate has a molecular weight of 310.38 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate is sourced from PubChem (CID 82771268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).