ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate

C20H19N3O3S — CID 3079855

IUPACethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESC=CCSc1nc2nc(C)cc(C(=O)OCC)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-4-11-27-20-22-17-16(15(12-13(3)21-17)19(25)26-5-2)18(24)23(20)14-9-7-6-8-10-14/h4,6-10,12H,1,5,11H2,2-3H3
InChIKeyHEFIBZLYIRPTMW-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.54
Rot. Bonds6

About ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 3079855) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID3079855
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Nameethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESC=CCSc1nc2nc(C)cc(C(=O)OCC)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-4-11-27-20-22-17-16(15(12-13(3)21-17)19(25)26-5-2)18(24)23(20)14-9-7-6-8-10-14/h4,6-10,12H,1,5,11H2,2-3H3
InChIKeyHEFIBZLYIRPTMW-UHFFFAOYSA-N
XLogP3.54
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate (CID 3079855) is ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate is C=CCSc1nc2nc(C)cc(C(=O)OCC)c2c(=O)n1-c1ccccc1.
What is the InChIKey of ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is HEFIBZLYIRPTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-4-11-27-20-22-17-16(15(12-13(3)21-17)19(25)26-5-2)18(24)23(20)14-9-7-6-8-10-14/h4,6-10,12H,1,5,11H2,2-3H3.
What are the key properties of ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-4-oxo-3-phenyl-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 3079855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).