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

C23H19F2N3OS — CID 29090540

IUPAC1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3cccc4ccccc34)cc(C(F)F)c12
InChIInChI=1S/C23H19F2N3OS/c24-20(25)17-12-18(16-11-5-7-13-6-1-4-10-15(13)16)26-21-19(17)22(29)27-23(30)28(21)14-8-2-3-9-14/h1,4-7,10-12,14,20H,2-3,8-9H2,(H,27,29,30)
InChIKeyIBOMKMSWULQNEA-UHFFFAOYSA-N
MW423.49 g/mol
LogP6.33
Rot. Bonds3

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

1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090540) has the molecular formula C23H19F2N3OS and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090540
Molecular FormulaC23H19F2N3OS
Molecular Weight423.49 g/mol
Exact Mass423.12
IUPAC Name1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3cccc4ccccc34)cc(C(F)F)c12
InChIInChI=1S/C23H19F2N3OS/c24-20(25)17-12-18(16-11-5-7-13-6-1-4-10-15(13)16)26-21-19(17)22(29)27-23(30)28(21)14-8-2-3-9-14/h1,4-7,10-12,14,20H,2-3,8-9H2,(H,27,29,30)
InChIKeyIBOMKMSWULQNEA-UHFFFAOYSA-N
XLogP6.33
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 56.33
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-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090540) is 1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3cccc4ccccc34)cc(C(F)F)c12.
What is the InChIKey of 1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is IBOMKMSWULQNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3OS/c24-20(25)17-12-18(16-11-5-7-13-6-1-4-10-15(13)16)26-21-19(17)22(29)27-23(30)28(21)14-8-2-3-9-14/h1,4-7,10-12,14,20H,2-3,8-9H2,(H,27,29,30).
What are the key properties of 1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 423.49 g/mol, XLogP of 6.33, 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-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).