methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate

C17H20N2O5S — CID 41246028

IUPACmethyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(=O)n(CCCO)c3c2CCC3)o1
InChIInChI=1S/C17H20N2O5S/c1-23-16(21)14-7-6-11(24-14)10-25-15-12-4-2-5-13(12)19(8-3-9-20)17(22)18-15/h6-7,20H,2-5,8-10H2,1H3
InChIKeyFHWSSZYAIHYRCH-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.79
Rot. Bonds7

About methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 41246028) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID41246028
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Namemethyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(=O)n(CCCO)c3c2CCC3)o1
InChIInChI=1S/C17H20N2O5S/c1-23-16(21)14-7-6-11(24-14)10-25-15-12-4-2-5-13(12)19(8-3-9-20)17(22)18-15/h6-7,20H,2-5,8-10H2,1H3
InChIKeyFHWSSZYAIHYRCH-UHFFFAOYSA-N
XLogP1.79
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[1-(3-hydroxypropyl)-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-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate (CID 41246028) is methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(=O)n(CCCO)c3c2CCC3)o1.
What is the InChIKey of methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is FHWSSZYAIHYRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-23-16(21)14-7-6-11(24-14)10-25-15-12-4-2-5-13(12)19(8-3-9-20)17(22)18-15/h6-7,20H,2-5,8-10H2,1H3.
What are the key properties of methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 41246028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).