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

C20H19F2N3OS — CID 29090323

IUPAC1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C20H19F2N3OS/c1-11-6-8-12(9-7-11)15-10-14(17(21)22)16-18(23-15)25(13-4-2-3-5-13)20(27)24-19(16)26/h6-10,13,17H,2-5H2,1H3,(H,24,26,27)
InChIKeyZMENLZTUAXZLBX-UHFFFAOYSA-N
MW387.46 g/mol
LogP5.48
Rot. Bonds3

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

1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090323) has the molecular formula C20H19F2N3OS and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090323
Molecular FormulaC20H19F2N3OS
Molecular Weight387.46 g/mol
Exact Mass387.12
IUPAC Name1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C20H19F2N3OS/c1-11-6-8-12(9-7-11)15-10-14(17(21)22)16-18(23-15)25(13-4-2-3-5-13)20(27)24-19(16)26/h6-10,13,17H,2-5H2,1H3,(H,24,26,27)
InChIKeyZMENLZTUAXZLBX-UHFFFAOYSA-N
XLogP5.48
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090323) is 1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is Cc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)cc1.
What is the InChIKey of 1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ZMENLZTUAXZLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3OS/c1-11-6-8-12(9-7-11)15-10-14(17(21)22)16-18(23-15)25(13-4-2-3-5-13)20(27)24-19(16)26/h6-10,13,17H,2-5H2,1H3,(H,24,26,27).
What are the key properties of 1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 387.46 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).