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

C18H17F2N3O2S — CID 29090311

IUPAC5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)c1
InChIInChI=1S/C18H17F2N3O2S/c1-9(2)23-16-14(17(24)22-18(23)26)12(15(19)20)8-13(21-16)10-5-4-6-11(7-10)25-3/h4-9,15H,1-3H3,(H,22,24,26)
InChIKeyVLFHJQAIPHMNSH-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.65
Rot. Bonds4

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

5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090311) has the molecular formula C18H17F2N3O2S and a molecular weight of 377.42 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090311
Molecular FormulaC18H17F2N3O2S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)c1
InChIInChI=1S/C18H17F2N3O2S/c1-9(2)23-16-14(17(24)22-18(23)26)12(15(19)20)8-13(21-16)10-5-4-6-11(7-10)25-3/h4-9,15H,1-3H3,(H,22,24,26)
InChIKeyVLFHJQAIPHMNSH-UHFFFAOYSA-N
XLogP4.65
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090311) is 5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is COc1cccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)c1.
What is the InChIKey of 5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is VLFHJQAIPHMNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2S/c1-9(2)23-16-14(17(24)22-18(23)26)12(15(19)20)8-13(21-16)10-5-4-6-11(7-10)25-3/h4-9,15H,1-3H3,(H,22,24,26).
What are the key properties of 5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 377.42 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).