5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C20H15F2N3O3S — CID 29090087

IUPAC5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccco3)nc21
InChIInChI=1S/C20H15F2N3O3S/c1-2-27-15-7-4-3-6-13(15)25-18-16(19(26)24-20(25)29)11(17(21)22)10-12(23-18)14-8-5-9-28-14/h3-10,17H,2H2,1H3,(H,24,26,29)
InChIKeySFWKDSYUTMWMBJ-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.04
Rot. Bonds5

About 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090087) has the molecular formula C20H15F2N3O3S and a molecular weight of 415.42 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090087
Molecular FormulaC20H15F2N3O3S
Molecular Weight415.42 g/mol
Exact Mass415.08
IUPAC Name5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccco3)nc21
InChIInChI=1S/C20H15F2N3O3S/c1-2-27-15-7-4-3-6-13(15)25-18-16(19(26)24-20(25)29)11(17(21)22)10-12(23-18)14-8-5-9-28-14/h3-10,17H,2H2,1H3,(H,24,26,29)
InChIKeySFWKDSYUTMWMBJ-UHFFFAOYSA-N
XLogP5.04
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.04
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 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090087) is 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccco3)nc21.
What is the InChIKey of 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is SFWKDSYUTMWMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3S/c1-2-27-15-7-4-3-6-13(15)25-18-16(19(26)24-20(25)29)11(17(21)22)10-12(23-18)14-8-5-9-28-14/h3-10,17H,2H2,1H3,(H,24,26,29).
What are the key properties of 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 415.42 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).