ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate

C16H20N2O3S2 — CID 16637338

IUPACethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
SMILESC=CCn1c(SCCC(=O)OCC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C16H20N2O3S2/c1-5-8-18-15(20)13-10(3)11(4)23-14(13)17-16(18)22-9-7-12(19)21-6-2/h5H,1,6-9H2,2-4H3
InChIKeyWKYCAZUFMGFDNG-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.31
Rot. Bonds7

About ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate

ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate (PubChem CID 16637338) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
PubChem CID16637338
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Nameethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
SMILESC=CCn1c(SCCC(=O)OCC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C16H20N2O3S2/c1-5-8-18-15(20)13-10(3)11(4)23-14(13)17-16(18)22-9-7-12(19)21-6-2/h5H,1,6-9H2,2-4H3
InChIKeyWKYCAZUFMGFDNG-UHFFFAOYSA-N
XLogP3.31
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate (CID 16637338) is ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate is C=CCn1c(SCCC(=O)OCC)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is WKYCAZUFMGFDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-5-8-18-15(20)13-10(3)11(4)23-14(13)17-16(18)22-9-7-12(19)21-6-2/h5H,1,6-9H2,2-4H3.
What are the key properties of ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate?
ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 352.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 16637338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).