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

C17H14F3N3O2S2 — CID 29090240

IUPAC1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C17H14F3N3O2S2/c18-17(19,20)10-7-11(12-4-2-6-27-12)21-14-13(10)15(24)22-16(26)23(14)8-9-3-1-5-25-9/h2,4,6-7,9H,1,3,5,8H2,(H,22,24,26)/t9-/m1/s1
InChIKeyBHYCDVPMLOVMQT-SECBINFHSA-N
MW413.45 g/mol
LogP4.38
Rot. Bonds3

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

1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090240) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090240
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C17H14F3N3O2S2/c18-17(19,20)10-7-11(12-4-2-6-27-12)21-14-13(10)15(24)22-16(26)23(14)8-9-3-1-5-25-9/h2,4,6-7,9H,1,3,5,8H2,(H,22,24,26)/t9-/m1/s1
InChIKeyBHYCDVPMLOVMQT-SECBINFHSA-N
XLogP4.38
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823519
7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090434
7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823604
7-(furan-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090293
7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090281
1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29096113
7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090439
1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 2345122
1-[(2R)-butan-2-yl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090549
7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 19576814
1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090458
methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 44823703

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090240) is 1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is BHYCDVPMLOVMQT-SECBINFHSA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c18-17(19,20)10-7-11(12-4-2-6-27-12)21-14-13(10)15(24)22-16(26)23(14)8-9-3-1-5-25-9/h2,4,6-7,9H,1,3,5,8H2,(H,22,24,26)/t9-/m1/s1.
What are the key properties of 1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 413.45 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).