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

C18H16F3N3O2S — CID 29090258

IUPAC7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)c1
InChIInChI=1S/C18H16F3N3O2S/c1-9(2)24-15-14(16(25)23-17(24)27)12(18(19,20)21)8-13(22-15)10-5-4-6-11(7-10)26-3/h4-9H,1-3H3,(H,23,25,27)
InChIKeyCQLGJHKJANSKPZ-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.73
Rot. Bonds3

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

7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090258) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090258
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)c1
InChIInChI=1S/C18H16F3N3O2S/c1-9(2)24-15-14(16(25)23-17(24)27)12(18(19,20)21)8-13(22-15)10-5-4-6-11(7-10)26-3/h4-9H,1-3H3,(H,23,25,27)
InChIKeyCQLGJHKJANSKPZ-UHFFFAOYSA-N
XLogP4.73
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.73
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 7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090258) is 7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is COc1cccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is CQLGJHKJANSKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-9(2)24-15-14(16(25)23-17(24)27)12(18(19,20)21)8-13(22-15)10-5-4-6-11(7-10)26-3/h4-9H,1-3H3,(H,23,25,27).
What are the key properties of 7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 395.41 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).