1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C17H14F3N3OS2 — CID 29096113

IUPAC1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C17H14F3N3OS2/c18-17(19,20)10-8-11(12-6-3-7-26-12)21-14-13(10)15(24)22-16(25)23(14)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H,22,24,25)
InChIKeyXELBEEQXBNXRHK-UHFFFAOYSA-N
MW397.45 g/mol
LogP5.32
Rot. Bonds2

About 1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29096113) has the molecular formula C17H14F3N3OS2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29096113
Molecular FormulaC17H14F3N3OS2
Molecular Weight397.45 g/mol
Exact Mass397.05
IUPAC Name1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C17H14F3N3OS2/c18-17(19,20)10-8-11(12-6-3-7-26-12)21-14-13(10)15(24)22-16(25)23(14)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H,22,24,25)
InChIKeyXELBEEQXBNXRHK-UHFFFAOYSA-N
XLogP5.32
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.45
LogP ≤ 55.32
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 1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29096113) is 1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is XELBEEQXBNXRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS2/c18-17(19,20)10-8-11(12-6-3-7-26-12)21-14-13(10)15(24)22-16(25)23(14)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H,22,24,25).
What are the key properties of 1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 397.45 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29096113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).