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

C22H17F2N3O3S — CID 29090090

IUPAC5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)c1
InChIInChI=1S/C22H17F2N3O3S/c1-29-13-7-5-6-12(10-13)15-11-14(19(23)24)18-20(25-15)27(22(31)26-21(18)28)16-8-3-4-9-17(16)30-2/h3-11,19H,1-2H3,(H,26,28,31)
InChIKeyYEJWRBCJTNCJDX-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.07
Rot. Bonds5

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

5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090090) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090090
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC Name5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)c1
InChIInChI=1S/C22H17F2N3O3S/c1-29-13-7-5-6-12(10-13)15-11-14(19(23)24)18-20(25-15)27(22(31)26-21(18)28)16-8-3-4-9-17(16)30-2/h3-11,19H,1-2H3,(H,26,28,31)
InChIKeyYEJWRBCJTNCJDX-UHFFFAOYSA-N
XLogP5.07
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.07
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-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090090) is 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is COc1cccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)c1.
What is the InChIKey of 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is YEJWRBCJTNCJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c1-29-13-7-5-6-12(10-13)15-11-14(19(23)24)18-20(25-15)27(22(31)26-21(18)28)16-8-3-4-9-17(16)30-2/h3-11,19H,1-2H3,(H,26,28,31).
What are the key properties of 5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 441.46 g/mol, XLogP of 5.07, 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-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).