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

C23H19F2N3O3S — CID 29090083

IUPAC5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc(OC)c3)nc21
InChIInChI=1S/C23H19F2N3O3S/c1-3-31-18-10-5-4-9-17(18)28-21-19(22(29)27-23(28)32)15(20(24)25)12-16(26-21)13-7-6-8-14(11-13)30-2/h4-12,20H,3H2,1-2H3,(H,27,29,32)
InChIKeyFWMNMMUJZKHGLW-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.46
Rot. Bonds6

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

5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090083) has the molecular formula C23H19F2N3O3S and a molecular weight of 455.49 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090083
Molecular FormulaC23H19F2N3O3S
Molecular Weight455.49 g/mol
Exact Mass455.11
IUPAC Name5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc(OC)c3)nc21
InChIInChI=1S/C23H19F2N3O3S/c1-3-31-18-10-5-4-9-17(18)28-21-19(22(29)27-23(28)32)15(20(24)25)12-16(26-21)13-7-6-8-14(11-13)30-2/h4-12,20H,3H2,1-2H3,(H,27,29,32)
InChIKeyFWMNMMUJZKHGLW-UHFFFAOYSA-N
XLogP5.46
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.46
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-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090083) is 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc(OC)c3)nc21.
What is the InChIKey of 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is FWMNMMUJZKHGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3S/c1-3-31-18-10-5-4-9-17(18)28-21-19(22(29)27-23(28)32)15(20(24)25)12-16(26-21)13-7-6-8-14(11-13)30-2/h4-12,20H,3H2,1-2H3,(H,27,29,32).
What are the key properties of 5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-1-(2-ethoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 455.49 g/mol, XLogP of 5.46, 6 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-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).