methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate

C16H18N2O5S — CID 41245748

IUPACmethyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(=O)n(CCO)c3c2CCC3)o1
InChIInChI=1S/C16H18N2O5S/c1-22-15(20)13-6-5-10(23-13)9-24-14-11-3-2-4-12(11)18(7-8-19)16(21)17-14/h5-6,19H,2-4,7-9H2,1H3
InChIKeyRIWQDFZQIAPFEF-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.40
Rot. Bonds6

About methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 41245748) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID41245748
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Namemethyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(=O)n(CCO)c3c2CCC3)o1
InChIInChI=1S/C16H18N2O5S/c1-22-15(20)13-6-5-10(23-13)9-24-14-11-3-2-4-12(11)18(7-8-19)16(21)17-14/h5-6,19H,2-4,7-9H2,1H3
InChIKeyRIWQDFZQIAPFEF-UHFFFAOYSA-N
XLogP1.40
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate (CID 41245748) is methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(=O)n(CCO)c3c2CCC3)o1.
What is the InChIKey of methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is RIWQDFZQIAPFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-22-15(20)13-6-5-10(23-13)9-24-14-11-3-2-4-12(11)18(7-8-19)16(21)17-14/h5-6,19H,2-4,7-9H2,1H3.
What are the key properties of methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 41245748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).