ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate

C12H16N2O3S — CID 136684143

IUPACethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C12H16N2O3S/c1-3-17-11(16)7(2)18-12-13-9-6-4-5-8(9)10(15)14-12/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyOQPIFBOZBCIQAQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.30
Rot. Bonds4

About ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate

ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 136684143) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID136684143
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C12H16N2O3S/c1-3-17-11(16)7(2)18-12-13-9-6-4-5-8(9)10(15)14-12/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyOQPIFBOZBCIQAQ-UHFFFAOYSA-N
XLogP1.30
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate (CID 136684143) is ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is OQPIFBOZBCIQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-17-11(16)7(2)18-12-13-9-6-4-5-8(9)10(15)14-12/h7H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate?
ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 268.34 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 136684143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).