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

C17H18N2O3S — CID 135617858

IUPACethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C17H18N2O3S/c1-2-22-16(21)12-8-6-11(7-9-12)10-23-17-18-14-5-3-4-13(14)15(20)19-17/h6-9H,2-5,10H2,1H3,(H,18,19,20)
InChIKeyRNDRRJDJQLMTQG-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.73
Rot. Bonds5

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

ethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 135617858) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID135617858
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIInChI=1S/C17H18N2O3S/c1-2-22-16(21)12-8-6-11(7-9-12)10-23-17-18-14-5-3-4-13(14)15(20)19-17/h6-9H,2-5,10H2,1H3,(H,18,19,20)
InChIKeyRNDRRJDJQLMTQG-UHFFFAOYSA-N
XLogP2.73
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of ethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 135617858) is ethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate is CCOC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1.
What is the InChIKey of ethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is RNDRRJDJQLMTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-2-22-16(21)12-8-6-11(7-9-12)10-23-17-18-14-5-3-4-13(14)15(20)19-17/h6-9H,2-5,10H2,1H3,(H,18,19,20).
What are the key properties of ethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate?
ethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 330.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 135617858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).