1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C18H16F3N3O2S — CID 29091313

IUPAC1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21
InChIInChI=1S/C18H16F3N3O2S/c1-26-9-5-8-24-15-14(16(25)23-17(24)27)12(18(19,20)21)10-13(22-15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,23,25,27)
InChIKeyYBRNLWDSIILQCA-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.18
Rot. Bonds5

About 1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29091313) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29091313
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21
InChIInChI=1S/C18H16F3N3O2S/c1-26-9-5-8-24-15-14(16(25)23-17(24)27)12(18(19,20)21)10-13(22-15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,23,25,27)
InChIKeyYBRNLWDSIILQCA-UHFFFAOYSA-N
XLogP4.18
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29091313) is 1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21.
What is the InChIKey of 1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is YBRNLWDSIILQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-26-9-5-8-24-15-14(16(25)23-17(24)27)12(18(19,20)21)10-13(22-15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,23,25,27).
What are the key properties of 1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 395.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29091313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).