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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Related Compounds

1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090458
1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090240
1-[(2R)-butan-2-yl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090549
1-cyclopropyl-7-(3,4-dimethylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 19614170
1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 2345122
1-cyclopropyl-7-[4-(difluoromethoxy)phenyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 19614169
7-(1-adamantyl)-1-cyclopropyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 19614115
5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one
CID 29090691
3-cyclopropyl-1-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 17025911
1-cyclopentyl-5-(difluoromethyl)-7-(4-methylphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090323
1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090540
4-methyl-7-thiophen-2-yl-5-(trifluoromethyl)-1H-1,8-naphthyridin-2-one
CID 8006551

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).