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

C24H21F2N3O4S — CID 29090084

IUPAC5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(OC)c(OC)c3)nc21
InChIInChI=1S/C24H21F2N3O4S/c1-4-33-17-8-6-5-7-16(17)29-22-20(23(30)28-24(29)34)14(21(25)26)12-15(27-22)13-9-10-18(31-2)19(11-13)32-3/h5-12,21H,4H2,1-3H3,(H,28,30,34)
InChIKeyMADJYHIDPDXJDK-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.46
Rot. Bonds7

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

5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090084) has the molecular formula C24H21F2N3O4S and a molecular weight of 485.51 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090084
Molecular FormulaC24H21F2N3O4S
Molecular Weight485.51 g/mol
Exact Mass485.12
IUPAC Name5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(OC)c(OC)c3)nc21
InChIInChI=1S/C24H21F2N3O4S/c1-4-33-17-8-6-5-7-16(17)29-22-20(23(30)28-24(29)34)14(21(25)26)12-15(27-22)13-9-10-18(31-2)19(11-13)32-3/h5-12,21H,4H2,1-3H3,(H,28,30,34)
InChIKeyMADJYHIDPDXJDK-UHFFFAOYSA-N
XLogP5.46
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090084) is 5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(OC)c(OC)c3)nc21.
What is the InChIKey of 5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is MADJYHIDPDXJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4S/c1-4-33-17-8-6-5-7-16(17)29-22-20(23(30)28-24(29)34)14(21(25)26)12-15(27-22)13-9-10-18(31-2)19(11-13)32-3/h5-12,21H,4H2,1-3H3,(H,28,30,34).
What are the key properties of 5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 485.51 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).