7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one

C13H18N2O3S — CID 102263226

IUPAC7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one
SMILESCCOC1CC2(CCCC2)c2c([nH]c(=S)[nH]c2=O)O1
InChIInChI=1S/C13H18N2O3S/c1-2-17-8-7-13(5-3-4-6-13)9-10(16)14-12(19)15-11(9)18-8/h8H,2-7H2,1H3,(H2,14,15,16,19)
InChIKeyFMXAOLWULWLIFL-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.39
Rot. Bonds2

About 7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one

7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one (PubChem CID 102263226) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one
PubChem CID102263226
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one
SMILESCCOC1CC2(CCCC2)c2c([nH]c(=S)[nH]c2=O)O1
InChIInChI=1S/C13H18N2O3S/c1-2-17-8-7-13(5-3-4-6-13)9-10(16)14-12(19)15-11(9)18-8/h8H,2-7H2,1H3,(H2,14,15,16,19)
InChIKeyFMXAOLWULWLIFL-UHFFFAOYSA-N
XLogP2.39
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one?
The IUPAC name of 7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one (CID 102263226) is 7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one?
The canonical SMILES for 7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one is CCOC1CC2(CCCC2)c2c([nH]c(=S)[nH]c2=O)O1.
What is the InChIKey of 7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one?
The InChIKey is FMXAOLWULWLIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-2-17-8-7-13(5-3-4-6-13)9-10(16)14-12(19)15-11(9)18-8/h8H,2-7H2,1H3,(H2,14,15,16,19).
What are the key properties of 7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one?
7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one has a molecular weight of 282.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-sulfanylidenespiro[6,7-dihydro-1H-pyrano[2,3-d]pyrimidine-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 102263226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).