5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C18H19N3O2S — CID 135476990

IUPAC5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(CC)cc1)CC(=O)N2
InChIInChI=1S/C18H19N3O2S/c1-3-9-24-18-20-16-15(17(23)21-18)13(10-14(22)19-16)12-7-5-11(4-2)6-8-12/h3,5-8,13H,1,4,9-10H2,2H3,(H2,19,20,21,22,23)
InChIKeyWOMPKAAAFVSESM-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.08
Rot. Bonds5

About 5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135476990) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135476990
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(CC)cc1)CC(=O)N2
InChIInChI=1S/C18H19N3O2S/c1-3-9-24-18-20-16-15(17(23)21-18)13(10-14(22)19-16)12-7-5-11(4-2)6-8-12/h3,5-8,13H,1,4,9-10H2,2H3,(H2,19,20,21,22,23)
InChIKeyWOMPKAAAFVSESM-UHFFFAOYSA-N
XLogP3.08
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(4-fluorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557093
(5R)-5-(4-ethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557276
(5R)-5-(4-bromophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557144
(5R)-2-prop-2-enylsulfanyl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222441
5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477123
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621050
5-(2,6-dichlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477029
5-(2,4-dimethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637721
(5S)-5-(2-chlorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557112
(5S)-5-(2-fluorophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557104
5-(2-bromophenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477009
2-[(2-methylphenyl)methylsulfanyl]-5-(4-prop-2-enylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620861

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135476990) is 5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is C=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(CC)cc1)CC(=O)N2.
What is the InChIKey of 5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is WOMPKAAAFVSESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-9-24-18-20-16-15(17(23)21-18)13(10-14(22)19-16)12-7-5-11(4-2)6-8-12/h3,5-8,13H,1,4,9-10H2,2H3,(H2,19,20,21,22,23).
What are the key properties of 5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 341.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135476990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).