5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C18H17F2N3O3S — CID 29090749

IUPAC5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3OC)nc21
InChIInChI=1S/C18H17F2N3O3S/c1-25-8-7-23-16-14(17(24)22-18(23)27)11(15(19)20)9-12(21-16)10-5-3-4-6-13(10)26-2/h3-6,9,15H,7-8H2,1-2H3,(H,22,24,27)
InChIKeyMANRACWQSOAPMB-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.71
Rot. Bonds6

About 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090749) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090749
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3OC)nc21
InChIInChI=1S/C18H17F2N3O3S/c1-25-8-7-23-16-14(17(24)22-18(23)27)11(15(19)20)9-12(21-16)10-5-3-4-6-13(10)26-2/h3-6,9,15H,7-8H2,1-2H3,(H,22,24,27)
InChIKeyMANRACWQSOAPMB-UHFFFAOYSA-N
XLogP3.71
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.71
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

5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090805
5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090754
7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(2-methoxyethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29096338
7-(3,4-dichlorophenyl)-5-(difluoromethyl)-1-(3-methoxypropyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29091178
5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29091431
7-(1,3-benzodioxol-5-yl)-5-(difluoromethyl)-1-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090102
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
5-(difluoromethyl)-1-methyl-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidin-4-one
CID 29090691
1-cyclopentyl-5-(difluoromethyl)-7-naphthalen-1-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090540
1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29091313
4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine
CID 17025751
1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 44823590

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090749) is 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is COCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3OC)nc21.
What is the InChIKey of 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is MANRACWQSOAPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c1-25-8-7-23-16-14(17(24)22-18(23)27)11(15(19)20)9-12(21-16)10-5-3-4-6-13(10)26-2/h3-6,9,15H,7-8H2,1-2H3,(H,22,24,27).
What are the key properties of 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 393.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).