5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C16H14N2OS — CID 709155

IUPAC5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C16H14N2OS/c1-3-8-18-10-17-15-14(16(18)19)13(9-20-15)12-6-4-11(2)5-7-12/h3-7,9-10H,1,8H2,2H3
InChIKeyCBYPMMJZPGRXON-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.62
Rot. Bonds3

About 5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 709155) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID709155
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C16H14N2OS/c1-3-8-18-10-17-15-14(16(18)19)13(9-20-15)12-6-4-11(2)5-7-12/h3-7,9-10H,1,8H2,2H3
InChIKeyCBYPMMJZPGRXON-UHFFFAOYSA-N
XLogP3.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 709155) is 5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O.
What is the InChIKey of 5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CBYPMMJZPGRXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-3-8-18-10-17-15-14(16(18)19)13(9-20-15)12-6-4-11(2)5-7-12/h3-7,9-10H,1,8H2,2H3.
What are the key properties of 5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 282.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 709155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).