7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C17H14F3N3O3S — CID 44823604

IUPAC7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CC2CCCO2)c2nc(-c3ccco3)cc(C(F)(F)F)c12
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)10-7-11(12-4-2-6-26-12)21-14-13(10)15(24)22-16(27)23(14)8-9-3-1-5-25-9/h2,4,6-7,9H,1,3,5,8H2,(H,22,24,27)
InChIKeyOZIUYTPCAIEDNX-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.91
Rot. Bonds3

About 7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 44823604) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is 7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID44823604
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CC2CCCO2)c2nc(-c3ccco3)cc(C(F)(F)F)c12
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)10-7-11(12-4-2-6-26-12)21-14-13(10)15(24)22-16(27)23(14)8-9-3-1-5-25-9/h2,4,6-7,9H,1,3,5,8H2,(H,22,24,27)
InChIKeyOZIUYTPCAIEDNX-UHFFFAOYSA-N
XLogP3.91
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 44823604) is 7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)n(CC2CCCO2)c2nc(-c3ccco3)cc(C(F)(F)F)c12.
What is the InChIKey of 7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is OZIUYTPCAIEDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c18-17(19,20)10-7-11(12-4-2-6-26-12)21-14-13(10)15(24)22-16(27)23(14)8-9-3-1-5-25-9/h2,4,6-7,9H,1,3,5,8H2,(H,22,24,27).
What are the key properties of 7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 397.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 44823604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).