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

C15H17N3O3S — CID 3079856

IUPACethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESC=CCSc1nc2nc(C)cc(C(=O)OCC)c2c(=O)n1C
InChIInChI=1S/C15H17N3O3S/c1-5-7-22-15-17-12-11(13(19)18(15)4)10(8-9(3)16-12)14(20)21-6-2/h5,8H,1,6-7H2,2-4H3
InChIKeyBLEBCMJGSNWUPW-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.09
Rot. Bonds5

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

ethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 3079856) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is ethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID3079856
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Nameethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESC=CCSc1nc2nc(C)cc(C(=O)OCC)c2c(=O)n1C
InChIInChI=1S/C15H17N3O3S/c1-5-7-22-15-17-12-11(13(19)18(15)4)10(8-9(3)16-12)14(20)21-6-2/h5,8H,1,6-7H2,2-4H3
InChIKeyBLEBCMJGSNWUPW-UHFFFAOYSA-N
XLogP2.09
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.09
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 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate (CID 3079856) is ethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate is C=CCSc1nc2nc(C)cc(C(=O)OCC)c2c(=O)n1C.
What is the InChIKey of ethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is BLEBCMJGSNWUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-5-7-22-15-17-12-11(13(19)18(15)4)10(8-9(3)16-12)14(20)21-6-2/h5,8H,1,6-7H2,2-4H3.
What are the key properties of ethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 3079856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).