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

C19H12F3N3OS — CID 29090574

IUPAC1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc21
InChIInChI=1S/C19H12F3N3OS/c1-25-16-15(17(26)24-18(25)27)13(19(20,21)22)9-14(23-16)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,24,26,27)
InChIKeyGISCXQUKFQIWFD-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.83
Rot. Bonds1

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

1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090574) has the molecular formula C19H12F3N3OS and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090574
Molecular FormulaC19H12F3N3OS
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC Name1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc21
InChIInChI=1S/C19H12F3N3OS/c1-25-16-15(17(26)24-18(25)27)13(19(20,21)22)9-14(23-16)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,24,26,27)
InChIKeyGISCXQUKFQIWFD-UHFFFAOYSA-N
XLogP4.83
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090574) is 1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is Cn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc21.
What is the InChIKey of 1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is GISCXQUKFQIWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3OS/c1-25-16-15(17(26)24-18(25)27)13(19(20,21)22)9-14(23-16)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,24,26,27).
What are the key properties of 1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 387.39 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-naphthalen-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).