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

C18H16F3N3OS2 — CID 29090458

IUPAC1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)s1
InChIInChI=1S/C18H16F3N3OS2/c1-9-6-7-13(27-9)12-8-11(18(19,20)21)14-15(22-12)24(10-4-2-3-5-10)17(26)23-16(14)25/h6-8,10H,2-5H2,1H3,(H,23,25,26)
InChIKeyCLARZBGUMHXSGG-UHFFFAOYSA-N
MW411.47 g/mol
LogP5.62
Rot. Bonds2

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

1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090458) has the molecular formula C18H16F3N3OS2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090458
Molecular FormulaC18H16F3N3OS2
Molecular Weight411.47 g/mol
Exact Mass411.07
IUPAC Name1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)s1
InChIInChI=1S/C18H16F3N3OS2/c1-9-6-7-13(27-9)12-8-11(18(19,20)21)14-15(22-12)24(10-4-2-3-5-10)17(26)23-16(14)25/h6-8,10H,2-5H2,1H3,(H,23,25,26)
InChIKeyCLARZBGUMHXSGG-UHFFFAOYSA-N
XLogP5.62
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.62
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-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090458) is 1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)s1.
What is the InChIKey of 1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is CLARZBGUMHXSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS2/c1-9-6-7-13(27-9)12-8-11(18(19,20)21)14-15(22-12)24(10-4-2-3-5-10)17(26)23-16(14)25/h6-8,10H,2-5H2,1H3,(H,23,25,26).
What are the key properties of 1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 411.47 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-7-(5-methylthiophen-2-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).