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Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate

C18H15F2N3O4S — CID 135399353

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C18H15F2N3O4S/c1-3-26-16(25)11-8-12(9-4-6-10(7-5-9)27-17(19)20)21-14-13(11)15(24)23-18(22-14)28-2/h4-8,17H,3H2,1-2H3,(H,21,22,23,24)
InChIKeyVFAXCFPSTDJQNU-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.49
Rot. Bonds6

About Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate

Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 135399353) has the molecular formula C18H15F2N3O4S and a molecular weight of 407.40 g/mol. Its IUPAC name is ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound NameEthyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID135399353
Molecular FormulaC18H15F2N3O4S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Nameethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C18H15F2N3O4S/c1-3-26-16(25)11-8-12(9-4-6-10(7-5-9)27-17(19)20)21-14-13(11)15(24)23-18(22-14)28-2/h4-8,17H,3H2,1-2H3,(H,21,22,23,24)
InChIKeyVFAXCFPSTDJQNU-UHFFFAOYSA-N
XLogP3.49
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (CID 135399353) is ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2nc(SC)[nH]c(=O)c12.
What is the InChIKey of Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is VFAXCFPSTDJQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4S/c1-3-26-16(25)11-8-12(9-4-6-10(7-5-9)27-17(19)20)21-14-13(11)15(24)23-18(22-14)28-2/h4-8,17H,3H2,1-2H3,(H,21,22,23,24).
What are the key properties of Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 407.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 135399353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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