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

C17H16N2OS — CID 2792009

IUPAC5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C17H16N2OS/c1-4-7-19-10-18-16-15(17(19)20)14(9-21-16)13-6-5-11(2)12(3)8-13/h4-6,8-10H,1,7H2,2-3H3
InChIKeyVCPXFEMBRDEMJB-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.93
Rot. Bonds3

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

5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2792009) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2792009
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C17H16N2OS/c1-4-7-19-10-18-16-15(17(19)20)14(9-21-16)13-6-5-11(2)12(3)8-13/h4-6,8-10H,1,7H2,2-3H3
InChIKeyVCPXFEMBRDEMJB-UHFFFAOYSA-N
XLogP3.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.93
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-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2792009) is 5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O.
What is the InChIKey of 5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VCPXFEMBRDEMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-4-7-19-10-18-16-15(17(19)20)14(9-21-16)13-6-5-11(2)12(3)8-13/h4-6,8-10H,1,7H2,2-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 296.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2792009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).